Subject: ACS Chicago - CINF Abstracts - 29 pages document -

From: GUENTER GRETHE <[email-masked]>
Date: Thu, 03 Aug 1995 10:15:01 -0800 (PST)

These abstracts are posted on multiple lists. I apologize for any inconvenience.

With an excellent program awaiting us in Chicago, can the next ACS
meeting be far away?  For the Spring meeting in New Orleans the CINF 
division has scheduled the following symposia:
	 Neural Networks in Chemistry
	 AI-Based ("Smart") Techniques for End-User Searching
	 Chemical Information Handling for Combinatorial Libraries
	 Managing Information in Databases of Three-Dimensional Structures
	 Information Needs of Regulated Chemical Research
	 Utilization of Information in Databass of Biologically Active Compounds

In addition to scheduling these topic-oriented symposia the division would also
like to invite its members to showcase the diverse and interesting field of
chemical information in the technology age by presenting papers in general
oral or poster sessions.  Abstracts for New Orleans are due November 15th. 
Any inquiries or request for ACS  abstract forms should be sent to:
		
		Guenter Grethe
		MDL Information Systems, Inc.
		14600 Catalina Street
		San Leandro CA 94577
		voice: 510-895-1313   fax: 510-614-3652  e-mail:[email-masked]

ABSTRACTS, CINF PROGRAM  -  FALL ACS MEETING IN CHICAGO 

SUNDAY MORNING, AUGUST 20, 1995

Collaborative Electronic Notebooks - Legal, Regulatory, Social and 
Technical Issues
R. Lysakowski, Presiding
 
1. 9:00 AM

ELECTRONIC LAB NOTEBOOKS: SHOULD WE, CAN WE, WILL WE?
Raymond E.Dessy,Virginia Polytechnic Institute & State University,
Chemistry Dept. 0212, Blacksburg, VA 24061.

Should We?: Let's explore what Electronic Lab Notebooks can do to
accelerate the product development cycle and to improve the
corporate memory of facts and information.  We'll also explore
how it can improve the memory of corporate decision making
processes, essential in a period when employee turnover is so
rapid.
Can We?: What technical infrastructures must be in place and well
supported if ELNs are to succeed?  What software growth areas
need to mature?
Will We?: For ELNs to succeed there must be a strong ground swell
of support and use by the user community, as well as a
simultaneous and highly visible commitment from a technically
aware senior management.  Without these synergistic forces, the
work place changes will simply not occur.  Conservative, strongly
reactionary users will object to the sharing that is implicit in
a fully implemented system.  WE are the greatest weakness in this
exciting new lab tool.  The presentation will draw from anonymous
examples of success and failure.

2. 9:30 AM

BASELINE REQUIREMENTS FOR ACCEPTABILITY, USABILITY, & TECHNOLOGY
FOR COLLABORATIVE ELECTRONIC NOTEBOOKS.  R. Lysakowski, Optimize
Technologies, Sudbury, MA 01776.

Collaborative Electronic Laboratory Notebooks (CENBs) are at the
intersection of law, technology, business, sociology and
regulatory practices.  Acceptability means different things to
people in these different domains.  Group software systems can
and has been designed without paying close attention to all of
these factors.  However in today's business climate, those that
fail to take them all into account can die stillborn, never
getting a chance to correct inherent mistakes, or whither until
they die on the vine because they are never being taken seriously
by the market.  For few tools have people longed so much, nor
participated in so much controversy, much of which is overblown
by ignorance of some key fundamentals.  Yet, the promises for
productivity enhancements and workplace transformation are now
being fulfilled.  As component technologies and interface
standards arrive that permit the required degrees of integration,
vendors are building their applications and systems with them,
and people are learning to use these new combinations within
newly designed work processes.  This talk will address the
fundamentals, issues of acceptability, details of usability and
testing for it, and issues of fit by component technologies and
full systems.  It will be based on results of major studies of
requirements and recent evaluations of technology fit to those
requirements.

3. 10:00 AM 

ADMISSIBILITY AND CREDIBILITY OF ELECTRONIC RECORDS.  Richard D.
Rochford, Jr. and Lisa Dolak, Nixon, Hargrave, Devans and Doyle,
Clinton Square, Box 1051, Rochester, NY 14603.

Scientists, quite naturally, often prefer to record research by
computer instead of by pen and ink in laboratory notebooks.  But
are electronic records admissible to prove, for example, the date
an invention was reduced to practice?  Even if admissible, are
electronic records subject to attack that they are less credible
than bound paper notebooks, and thus entitled to little weight? 
This presentation will explore the treatment of electronic
records by the federal courts.  Potential grounds for attacking
the reliability and credibility of electronic records will be
illustrated through a brief "mock trial" demonstration.

4. 10:30 AM 

ESTABLISHING RELIABILITY FOR ELECTRONIC DOCUMENTS - REQUIREMENTS
AND STATE OF THE ART IN NOTARY SERVICES.  Scott Stornetta, Surety
Technologies, Chatham, NJ 07928.

The prospect of a world in which all text, audio, picture and
video documents are in digital form raises a troublesome
question.  How can one certify a record unimpeachably, locking it
in content and time?  This problem was solved by a group of
cryptographers at Bellcore in the late '80s.  Remarkably, it can
be done without keys, without disclosure, and without the need to
trust anyone.  The technology is now incorporated into Surety's
Digital Notary System which solves significant problems relating
to electronic records management.  The particular needs of the
research community and laboratory notebooks for reliable and
certifiable electronic documents will be discussed, as will some
background and various technical approaches for solving these
problems.

5. 11:00 AM

TOWARDS A REFERENCE MODEL FOR BUSINESS ACCEPTABLE COMMUNICATION. 
David Bearman, Archives & Museum Informatics, 5501 Walnut St.,
Pittsburgh, PA 15232.

In order for electronic communications to serve as the basis for
laboratory notebooks or documentation of collaboration in
socially significant business transactions, they must be
trustworthy and available over time.  Research on the attributes
of electronic evidence at the university of Pittsburgh has led to
formulation of "Functional Requirements for Recordkeeping". 
Further specification of these functional requirements in
production rules results in formulation of a metadata
encapsulated object which is (by virtue of the presence of this
metadata), a record and can serve as evidence.  Such metadata
encapsulated objects would be viable for the conduct of business
and suited to archiving in an efficient fashion.  This paper
proposes a framework for deriving such a Reference Model and the
layers that give it modularity.

6. 11:30 AM 

UPDATE ON ELECTRONIC SIGNATURES AND RECORDS.  Paul Mortise, U. S.
Food and Drug Administration, 7520 Standish Place, Rockville, MD
20855.

In the August 31, 1994 Federal Register (59 FR 45160), FDA
published a Proposed Rule on Electronic Signatures; Electronic
Records.  The new rule, part 11, would establish the conditions
under which FDA will consider electronic records, electronic
signatures, and handwritten signatures executed to electronic
records to be trustworthy, reliable, and generally equivalent to
paper records and handwritten signatures executed on paper.  The
regulations would apply to all records in electronic form that
are created, modified, or maintained pursuant to any records
requirements in Chapter I of Title 21 of the Code of Federal
Regulations.  
Intended to promote and accept new technologies while maintaining
FDA's enforcement integrity, the rule is part of the
Administration's reinventing government effort and, as such, has
been put on a fast track toward completion.  This presentation
will provide the most timely information possible on the project,
and will review the provisions of the proposed rule as well as
some of the more significant comments made by industry
respondents.

SUNDAY AFTERNOON, AUGUST 20, 1995, SECTION A

Continuation - Electronic Notebooks
R. Lysakowski, Presiding

7. 1:30 PM 

GUNS, MONEY AND GROUPWARE - THE POWER BASE OF A LEARNING R&D
ORGANIZATION Sean O'Brien, Advanced Communication Systems, South
Hamilton, MA 01982.

Organizations throughout time have based their power on
competitive advantage.  The basis for the competitive advantage
has changed over the years, but the old adage, "may the best one
win" has meaning to this day.  In years past the winning team was
often the one with the most money or the biggest guns.  Knowledge
has emerged as a basis for power today, especially for the R&D-
based organization.  Depending on your position relative to the
Knowledge, you possess either a competitive advantage, or a
barrier to entry that may bar your ability to succeed.  Knowledge
is the fundamental source of power in the R&D Organization.  Yet
organizations suffer from true amnesia: first they get hit on the
head when people leave, then forget all but the most obvious
lessons they've learned, and don't preserve the details required
to repeat success with ease.  Many tools and practices have
developed to enable the development and capture of knowledge.  A
class of tool commonly called "Groupware" can capture both the
process knowledge and information generated by that process.  The
use of "Groupware" is becoming a necessity for an organization
whose power is based on Knowledge.  Using groupware though
requires more than just a purchase of software.  A cultural
change in the organization needs to take place.  The role of
knowledge in the organization and how it is shared or not shared
takes on a sharp focus.  A study of the motivations and
requirements for using electronic notebooks, document management,
and collaboration systems was undertaken.  The goals of the study
were to understand what motivational, value, or ethical shifts
were required to apply groupware and related technologies to the
problem of R&D collaboration across organizations, and the
organizational obstacles that must be overcome to bring such
systems into routine operation in laboratories.

8. 2:00 PM
 
THE NATIONAL ENVIRONMENTAL MOLECULAR SCIENCES COLLABORATORY
Richard T. Kouzes, Pacific Northwest Laboratory, Richland, WA
99352.

A Collaboratory is an open meta-laboratory that spans multiple
geographical areas with collaborators interacting via electronic
means - "working together apart."  Collaboratories are designed
to enable close ties among scientists in a given research area,
to promote collaborations involving scientists in diverse areas,
to accelerate the development and dissemination of basic
knowledge, and to minimize the time-lag between discovery and
application.  Pacific Northwest Laboratory (PNL), one of the U.S.
Department of Energy's national laboratories, is developing a
Collaboratory that will enable more effective environmental
molecular sciences research.  The testbed for this activity is
the instrumentation being developed for the Environmental
Molecular Sciences Laboratory (EMSL) at PNL.  Creating a
Collaboratory entails integrating software and hardware computing
tools to produce an environment where multiple geographically
separated researches can collaborate on experimental and analysis
tasks, data sharing, joint operation of computer and instrument
resources, and exchange of personal expertise.  The Collaboratory
development status will be provided.

9. 2:30 PM

USING COLLABORATIVE TECHNOLOGIES FOR SCIENTIFIC RESEARCH - SOME
PILOT STUDY EXPERIENCES.  A. Scour, Information and Engineering
Sciences Department, Pacific Northwest Laboratory, P.O. Box 999,
Richland, WA 99352.

In the physical world scientists use a vast arsenal of methods
and strategies to amplify the dynamic process of collaboration. 
Often these techniques go unnoticed by the participants enabling
them to focus on problem solving, gaining insight, synthesizing
new information, and discovery.
Computers and software that can support electronic collaboration
between individuals are now emerging and beginning to be used. 
While functionally capable, they often fall short with respect to
the social give-and-take and cognitive factory that are necessary
for scientific collaborations to be successful.  Today's
collaborative technologies often inconveniently divert
scientists' attention from the scientific task.  Using examples
from small pilot studies being performed at Pacific Northwest
Laboratories, the talk will address some of the social and
cognitive factors that should be enable within the fabric of
scientific collaborative systems to provide a collaborative
environment that does not interrupt collaborators from doing
science.  Attention will be given to issues providing concurrent
spontaneity of communication and the evolved social practices
between collaborators.

10. 3:00 PM 

MANAGING AND PRESERVING KNOWLEDGE CONTAINED IN DOCUMENTS, E. P.
Dion, Mobil Exploration and Producing Technical Center, P.O. Box
650232, Dallas, TX 7565.

Knowledge has historically been preserved and managed through
paper documents.  While computers were initially used only to
automate their creation, the recent phenomenon of networked
computing demands the use of electronic rather than paper based
documentation.  This presents new challenges in properly
preserving document based knowledge in the exact form intended by
the author.  The fundamental limitation of using computer based
tool for knowledge management is their inability to identically
display compound documents across diverse computing platforms. 
To fully support network knowledge exchange, documents must be
viewable as originally created including layout, fonts, and
graphics of any size or complexity.  The emergence of portable
document (represented by such product as: Acrobat, Common Ground,
Envoy, Replica) serves as the basis for universal workgroup
communication.  As such, they augment the search and delivery
capabilities of other workgroup tools by presenting identical
document views.

11. 3:30 PM
 
THE CHANGING SCIENTIFIC WORK PRODUCT.  Howard M. Kanare, Chemical
Services,Construction Technology Laboratories, Inc., 5420 Old
Orchard Rd, Skokie, IL 60077-1030.

Scientific records, especially laboratory notes, are used in
different ways by people with different work functions such as
research, product development, production, analysis and testing,
management, teaching, and consulting.  Work specialties, such as
environmental, polymer, or inorganic chemistry have much in
common in terms of information needs when viewed within work
functions.  The shift to computer-based laboratory notes should
cause scientists and software developers to think of specific
needs within work function levels.  Is the scientific work
product changing fundamentally?  Or, are electronic, virtual
notebooks and collaborative systems just the latest in a
progression of record-keeping tools for scientists?

12. 4:00 PM
 
COLLABORATIVE VIRTUAL WORKSPACES, Peter Spellman, MITRE
Corporation, Bedford, MA 01730.

As organizations become more geographically and temporally
disposed, computer supported collaborative environments (to be
differentiated from vertical collaborative applications) become
more important as vehicles to support intra-and inter-
organizational coordination and collaboration.  This talk
presents a next generation collaborative Virtual Workspace
(under-development at MITRE utilizing current Internet
technologies) to support location-transparent, location-
independent, multimedia collaborations within contexts provided
by a flexible spatial metaphor.

SUNDAY AFTERNOON, AUGUST 20, 1995, SECTION B

Symposium in Honor of Gerald Vander Stouw
G. Grethe, Presiding

13. 2:30 PM 

THE CAS CHEMICAL REGISTRY SYSTEM: PAST, PRESENT, AND FUTURE.  CAS
REGISTRY FILE.  William Fisanick, Wladyslaw V. Metanomski, Robert
E. Stobaugh, Chemical Abstracts Service 2540 Olentangy River
Road, P. O. Box 3012, Columbus, OH 43210.

The CAS Chemical Registry System is a computer-based system that
has been used for the past 30 years to identify uniquely chemical
substances on the basis of their molecular structure.  The
Registry database currently contains representation and related
information for over 13 million substances.  CAS Registry Numbers
are used as substance identifiers in CAS databases as well as in
a variety of non-CAS databases, including those of many
regulatory agencies.  Begun originally to support the indexing of
CHEMICAL ABSTRACTS (CA), the Registry System has become a
worldwide inventory of chemical substances and has assisted
chemists and other scientists around the world in their
endeavors.  The initial version of the system introduced in 1965,
known as Registry I, was limited to fully defined organic
substances.  Registry II (1968) extended the machine registration
to a variety of substance classes such as inorganic compounds,
coordination compounds, alloys, and polymers.  Registry III
(1973) involved major adjustments in the Registry records to make
the system more effective in support of CAS indexing operations. 
In 1989 CAS began a long-term effort to further improve the
Registry System.  These efforts have been directed at improving
the handling of certain substance classes, expanding the search,
retrieval and display capabilities, and expanding the scope of
Registry coverage.  This paper will discuss and illustrate the
evolution of the key features of the Registry System.

14. 3:00 PM 

IDENTIFICATION OF SUBSTANCE NAMES IN CHEMICAL TEXTS Nick M. Kemp
and Michael F. Lynch, University of Sheffield, United Kingdom.

Much attention has been devoted to translating chemical names
into other forms such as molecular formulae (Garfield) and
connection tables (Vander Stouw), once they are isolated and
recognized as such.  Much less attention has been paid to
identifying substance names in running text, which becomes an
increasing priority as the complexity of substance increases and
error-free processing becomes more important.
The elaboration of a methodology for identifying substance names
in the text of English-Language chemical texts is described, and
the process, still at an early stage, is evaluated.

15. 3:30 PM 

THE DIGITAL INFORMATION EXPLOSION AND ITS IMPACT ON CHEMICAL
RESEARCH B. Lawlor, Advanced Research Technologies, 1062
Lancaster Avenue, Suite 18-C, Rosemont, PA 19010.

Since the release of the IBM PC in 1981, the Information Industry
has undergone major changes, with the single dominant force being
the method of access to and delivery of information.  As a
result, the practice of chemical research has also begun to
evolve.  Computer literacy among chemical researchers has grown
and chemical information has risen to a new level of importance. 
Indeed, information in digital format can be quickly accessed and
delivered worldwide to laboratories, offices, and homes -
facilitating the speedy development of practical applications of
theoretical concepts.  Chemists can now communicate quickly and
more efficiently via international networks, fostering
collaborative efforts.  These positive results of the digital
information explosion, along with the current vulnerabilities
that could inhibit its full utilization in scientific
communication will be discussed.

16. 4:00 PM
 
AN OVERVIEW OF CHEMISTRY RESOURCES ON THE INTERNET.  G.D.
Wiggins, Chemistry Literacy, Indiana University, Bloomington, IN
47405.

The shift on the Internet from access via client software that is
primarily text-based (e.g., gopher) to clients that readily
handle multimedia (e.g., Mosaic, Cello, Netscape, etc.) is well
under way.  For chemistry, the shift opens up the possibility to
visualize chemical substances via the Internet.  Thus, standards
are evolving to enable the inclusion of chemical structures in
many types of Internet files.  Nevertheless, many resources with
significant chemical information content, but no graphical
components, are found in many places on the Internet.  An
overview of both types of resources will be presented, with
examples.

17. 4:30 PM
 
USE OF MULTIMEDIA IN A HIGH SCHOOL SCIENCE INSTRUCTIONAL PROJECT. 
Kenneth M. Chapman and Richard A. Love, American Chemical
Society, Washington, DC 20036.

SciTeKS (Science Technology: Knowledge and Skills) is a hands-on,
multidisciplinary instructional project for high school students
enrolled in school-to-work programs.  The course of study will
consist of a series of up to 20 modules focusing on applications
of chemistry, biology, and the geological sciences to solve
technological problems, thus offering a contextual learning
environment.  This "in-context" or "need-to-know" method of
instruction, providing themes for introducing the science needed
to solve problems presented in the modules, offer an engaging and
motivational approach for students to learn applied and
conceptual science.  An integral part of the project design is a
multimedia application, which includes the multimedia components
of text, graphics, sound, video, hypertext linking, animations,
and interactivity.  The content of the application incorporates
an encyclopedia of core reference information; overview "scene-
setting" Quicktime videos of the industrial sites described in
the modules; and instructional units that present an interactive
learning environment for the students.  This presentation will
provide an overview of the multimedia application design and the
status of work-in-progress on this 3 year NSF-funded project.

18. 5:00 PM 

AIDS INFORMATION IN THE 90'S: ELECTRONIC DATABASES, BULLETIN
BOARDS, AND THE INTERNET.  R. Bates, A. Wilson, And M. Vander
Kolk, Aspen Systems Corporation, 1600 Research Blvd., Rockville,
MD 20850.

Acquired Immunodeficiency Syndrome (AIDS), a relatively new
disease, has generated a vast amount of information and data
about its etiology, epidemiology, prevention, treatment and
research.  One of the many unique aspects of this disease is the
proactive role that Human Immunodeficiency Virus (HIV)-infected
people and AIDS patients are playing in the management and
control of their illness.  One manifestation of this role, a
reflection of the electronic environment we live in, is the
proliferation of nonprint, nonstandard, nontraditional
information products and services targeted at patients, families,
activists, and other audiences that are appearing on electronic
bulletin boards and on the Internet.  This presentation will
cover the major categories of HIV/AIDS information resources,
their target audiences, and how to find and use these various
information resources.

MONDAY MORNING, AUGUST 21, 1995, SECTION A

Use of Chemical Information in Generating New Compound Leads
G. Grethe, Presiding

19. 9:05 AM

INFORMATION NEEDS OF A MEDICINAL CHEMIST IN A CHANGING WORLD.  A
personal view of 25 years of information technology.  Hans H.
Hausberg, E. Merck, Scientific Information Systems, Frankfurter
Strasse 250, 64261 Darmstadt, Germany.

Up to the sixties the information technology to fulfill the needs
of a medicinal chemist was rather limited.  Besides some
functionally very restricted batch oriented systems running on an
IBM mainframe to store structures and alpha-numerical data the
tools to maintain data were filing cards and paper.  Starting
with synthesis planning systems, programs running on mini
computers became available during the seventies to store chemical
information.  The eighties saw modeling tools to perform high
sophisticated QSAR-studies and a growing list of in house
databases with various kinds of information.  The nineties are
dominated by integration technology which brings information
directly to the chemists personal desktop computer under one
graphical user interface.

20. 9:35 AM

USE OF 3D PHARMACOPHORE SEARCHING IN DRUG LEAD DISCOVERY G. W. A.
Milne, M. C. Nicklaus, Shaomeng Wang, Lab. of Medicinal Chemistry
National Cancer Institute, NIH, Bethesda, MD 20892.

The National Cancer Institute's three-dimensional (3D) structural
database and sample repository contains over 450,000 compounds
which have been tested for anticancer activity.  Samples of most
of the compounds are available and a 3D database has been created
from the 2D structures.  This is routinely searched for
pharmacophores, defined in terms of the x, y, z coordinates of
the pharmacophore atoms.  The retrievals from such searches can
be tested immediately in the appropriate enzyme assay and the
active compounds that are fond are treated as drug leads.  In
this way, we have identified numerous leads with activity against
protein kinase C, HIV protease and HIV integrase.  These leads
can be refined by selection of low energy conformers and
adjustment of physical properties such as solubility to optimize
their activity.

21. 9:55 AM

BINDING MODES OF NOVEL HIV PROTEASE INHIBITORS BY MOLECULAR
MODELING.  Shaomeng Wang, M. C. Nicklaus, G. W. A. Milne, Xinjian
Yan, William G. Rice, NIH, National Cancer Institute, Lab. of
Medicinal Chemistry, Bethesda, MD 20892.

Molecular modeling studies of the interactions between HIV
protease receptor and high binding affinity inhibitors has
enabled us to define the pharmacophores in HIV protease. 
Searches of the National Cancer Institute's three-dimensional
(3D) structural database using the defined pharmacophores has
lead to the discovery of several classes of novel, potent, non-
peptide HIV protease inhibitors.  One of these newly discovered
inhibitors (IC50 = 1.7uM) was found to be capable of protecting
CEM cells against HIV-1 infections at concentrations (EC50 =
12uM) well below cytotoxic concentrations (IC50 = 53 uM).  This
compound was also determined to be an HIV integrase inhibitor
(IC50 = 0.7uM), suggesting that the compound could target several
proteins important to viral replication and hence representing a
promising lead in the development of anti-HIV agents.  Molecular
modeling was used to determine the binding modes of these HIV
protease inhibitors on the active site, to gain insight into
structure-activity relationships and to design new compounds
based on these leads.  The results of the molecular modeling
studies, the 3D pharmacophore searching and the biological
evaluations will be discussed.

22. 10:15 AM

HIV-1 INTEGRASE INHIBITORS.  3D SEARCHING AND ACTIVE SITE
DOCKING.  M. C. Nicklaus, Yves Pommier, Abhijit Mazumder, G. W.
A. Milne, NIH, National Cancer Institute, Lab. of Medicinal
Chemistry, Bethesda, MD 20892.

The National Cancer Institute's three-dimensional (3D) structural
database was searched for HIV-1 integrase (IN) inhibitors with a
putative pharmacophore that was derived from known IN inhibitors. 
Four of the 23 compounds that were so identified and obtained
from the NCI sample repository and tested in an IN assay showed
inhibitory activity.  They all belong to a class of compounds
different from those that we have analyzed previously and that
were used to derive the pharmacophore.  Exploiting the knowledge
gained from these studies and from other previously known IN
inhibitors, the 3D structure of the catalytically active core
domain of IN, which was recently solved by x-ray crystallography,
was used in the next steps of IN inhibitor development.  Docking
of known inhibitors in the assumed active site provides insight
into the binding mechanism and binding energies, and this in turn
allows quantitative modeling of the binding of novel compounds to
IN in order to develop potent inhibitors of this enzyme, which is
crucial to the production of HIV-1.

23. 10:35 AM

EXPLOITING DATA FROM COMBINATORIAL SYNTHESIS AND SCREENING. 
Steven M. Muskal, MDL Information Systems, Inc., 14600 Catalina
St., San Leandro, CA 94577.

Many companies have used combinatorial chemistry and HTS to
substantially reduce the time and cost associated with lead
generation and optimization.  However, as more compounds are
produced/purchased and assayed, more robust methods of learning
rules and relationships in this data will be necessary to
completely realize return on the organizational investment. 
Computer simulated neural networks, for example, are quite
capable of learning even the most complex rules necessary to
predict biological activity, provided a representative set of
learning examples is available and an appropriate numerical
representation of chemical structure is employed.  We will
discuss the utility of neural networks in structure-activity
learning and describe their utility as "electronic assays'"
capable of surveying large molecular populations.  Here, once a
neural network demonstrates adequate predictive performance for a
given structure-activity series, it can be used to
"electronically screen" compound databases, prospective
libraries, and/or virtual libraries for probably active
compounds.  We will discuss these and other uses of this
methodology from reagent selection to overall library assessment.

24. 11:00 AM

3D PROPERTY BASED PRECURSOR SELECTION FOR COMBINATORIAL LIBRARY
CONSTRUCTION.  Robert D. Brown, Mark G. Bures, Yvonne C. Martin,
Patricia A. Pavlik, Abbott Laboratories, Pharmaceutical Products
Division, Abbott Park, IL 60064-3500.

A procedure has been developed to select diverse sets of
precursors for the construction of combinatorial libraries.  A
set of precursors is selected to have a given functionality
through which each member will react to form part of the target
molecule.  All compounds with the correct functionality are first
selected from the Available Chemicals Directory.  A variety of
exclusion criteria are then applied to eliminate those with
undesirable features.  Each candidate precursor is characterized
by the distribution of potential pharmacophore points in 3D
space.  Using clique detection, these compounds are then grouped
and a representative set chosen from the cliques.  This procedure
is designed to ensure that the largest possible range of
conformational space will be  sampled by a library of structures
built from these sets of precursors.

25. 11:25 AM

RATIONAL SCREENING SETS: CREATION AND DIVERSITY PROFILING.  Paul
R. Menard, Richard A. Lewis, and Jonathan S. Mason, Rhone-Poulenc
Rorer, Collegeville, PA 19426.

Clustering of structural characterizations and partitioning of
calculated molecular properties have been used to create
chemically diverse subsets of the corporate research compound
registry for use in new leads screening, and to aid in the
identification of missing diversity.  This presentation will
concentrate on the structure-based approach, in which Jarvis-
Patrick clustering of Daylight fingerprints was used.  A strategy
was developed that applies clustering in a cascaded manner, so as
to keep the size of large clusters and number of singletons
within a reasonable range.  Clustering of all suitable registry
structures (~160k structures) was used to create a representative
structurally diverse subset.  Clustering studies were also done
on combinations of datasets taken from the other company
registries (total ~390k structures) and external compound
libraries (ACD, etc.).  Recent results will be presented from
several diversity analyses, together with results from a
comparison with the diverse subsets obtained using a property-
based approach (based on six non-correlated descriptors for
molecular and physicochemical properties), highlighting the
amount of complementarity between the two methods.

26. 11:50 AM

A NOVEL METHOD FOR EVALUATING THE THREE-DIMENSIONAL DIVERSITY AND
PRESENCE OF PUTATIVE COMMON PHARMACOPHORES IN COMPOUND LIBRARIES
AND DATABASES OF ACTIVE STRUCTURES: PHARMACOPHORE-DERIVED
QUERIES.  Jonathan S. Mason, Stephen D. Pickett, Iain M. McLay,
and Richard A. Lewis, Rhone-Poulenc Rorer, Collegeville, PA
19426.

The current interest in combinatorial chemistry for lead
generation has necessitated the development of methods for
evaluating the diversity of the resultant compound libraries. 
Such methods also have application in selecting diverse sets of
compounds for general screening from corporate databases, and in
the analysis of large sets of structures to identify common
pharmacophore patterns.  Existing methods for the analysis of
large databases rely mainly on whole molecule properties such as
cLogP or two-dimensional descriptors such as topological indices
and structural characterisations.  This paper presents a novel
methodology for calculating diversity and identifying common
features based on the three-point pharmacophores expressed by a
compound.  The method has been implemented within the environment
of the Chem-X molecular modelling package (ChemDBS-3D), using a
systematic analysis of 3D distance space with three point
combinations of six pharmacophoric groups distinguished by an in-
house developed atom type parameterisation.  Uses of this method
for lead generation will be discussed.

MONDAY MORNING, AUGUST 21, 1995, SECTION B

Polymer Information Management
S. Young, Presiding

27. 9:05 AM

POLYMER NOMENCLATURE AND STRUCTURE: A COMPARISON OF SYSTEMS USED
BY CHEMICAL ABSTRACTS SERVICE, THE INTERNATIONAL UNION OF PURE
AND APPLIED CHEMISTRY, MDL INFORMATION SYSTEMS, INC., AND DUPONT. 
Edward S. Wilks, E. I. Dupont de Nemours and Company, Corporate
Information Science, Wilmington, DE 19880.

Polymer nomenclature styles and structural representational
systems described, recommended, or used by Chemical Abstracts
Service, the International Union of Pure and Applied Chemistry,
MDL Information Systems, Inc., and Dupont are compared and
contrasted.  Structure-based versus source-based nomenclature and
structural representations are discussed.  The paper covers
regular single-strand organic polymers, irregular single-strand
organic polymers (a large group that includes alternating and
other periodic; block; comb and graft; crosslinked; dendritic,
hyperbranched, hypercrosslinked, and star; and posttreated),
stereochemistry in polymers, regular and quasi single strand
inorganic and coordination polymers, regular double-strand
(ladder and spiro) organic polymers, and siloxanes.  Nomenclature
styles and structural representations of end groups are included.

28. 9:35 AM

DERWENT'S ENHANCED POLYMER INDEXING SYSTEM.  J. A. Briggs, W. G.
Town, D. Walter, Derwent Information Ltd., London, WC2B 5DF,
England.

In 1993 Derwent introduced the Enhanced Polymer Indexing system
to index all polymer related patents included in the Derwent
World Patents Index online database.  This paper will discuss the
main features of the system including the use of linking levels
to represent the complexity of polymer information with greater
specificity.  In addition, we will describe the PILOT software
which helps users create polymer search strategies offline.  A
new version of the PILOT software is being developed to make a
complex system easier to use by creating online search strategies
which will search all versions of the Plasdoc code and the new
Polymer indexing.

29. 10:05 AM

POLYMER INFORMATION ON THE INTERNET.  Ann D. Bolek, University of
Akron, Science-Technology library, Akron, OH 44325-3907.

Until fairly recently, polymer information on the Internet has
been limited mostly to listservs (POLYED-L. POLYMER,POLYMERP) and
one Usenet newsgroup (sci.polymers).  with the advent of the
World Wide Web, many academic institutions, companies,
laboratories, institutes, and other organizations are creating
their own home pages, and the amount of polymer information has
proliferated.  Two organizations have created excellent home
pages linking one to additional information.  The "Poly-Links"
web server is located at URL http://www.polymers.com and is
sponsored by Phoenix Polymers, a commercial polymer compounder,
Page Plumbers Co., a Web Design company, and others.  The Polymer
Resource Network web server is located at URL
http://www.polysort.com; the Polymer Resource Network has created
a comprehensive database of polymer companies, Polysort, and
provides information retrieval and research services.  The type
of polymer information available on the Internet will be
discussed.

30. 10:35 AM

THE POLYMER INDUSTRY ADVISORY COUNCIL - WORKING TOWARD SOLUTIONS
IN POLYMER INFORMATION MANAGEMENT.  Anne Rogers, Dow Chemical
Company, Chemical Registry, Library and Information Sciences,
Midland, MI 48667.

The Polymer Industry Advisory Council (PIAC) was officially
formed in February, 1993.  The function of this group is to
provide a forum and mechanism for the exchange of information
among users of MDL information Systems, Inc.'s software products
and with MDL with the objective of improving the technology of
polymer information systems.  PIAC consists of representatives
from several major multinational companies in the polymer
industry.  This paper will report on the group's progress to
data, including our identification of the major issues related to
polymer information management, and will focus on the development
of a relational data model for the storage and retrieval of
polymer structures, syntheses and properties.

31. 11:05 AM

ENHANCED ACCESS TO POLYMER INFORMATION FROM CAS.   G. Kenneth
Ostrum, Sylvia J. Teague, Chemical Abstracts Service, Columbus,
OH 43210.

Polymers include materials whose properties may be well known but
whose structure is not so well defined or is very complex.
For more than a quarter of a century, CAS has been providing
access to a full range of polymer information.  However, some
polymers represent more of a challenge than others to users in
accessing information.
Over the past two and a half years, CAS has provided improved
access to polymer information in three areas:  polymer class
terms were added for generic searching in the Registry File;
siloxanes that previously be searched only as text terms in the
bibliographic CA file are now registered and structure-
searchable; and structure-based access points are being provided
for polymer esters and ethers that previously were searchable
only by names.

32. 11:35 AM

INTEGRATION OF IN-HOUSE CHEMICAL INFORMATION MANAGEMENT SYSTEMS
WITH EXTERNAL ON-LINE INFORMATION SOURCES.  Dwight H. Lillie,
Larry French, Steve Young, and Harold Cade, MDL Information
Systems, Inc., San leandro, CA 94577.

Access to individual on-line data sources is becoming easier
(e.g. DialogLink, STN Express, MolKick, SCI Finder).  However,
technical limitations of software technology have prevented
scientists from directly analyzing and reducing data from
multiple disparate electronic sources into relevant information. 
Two key developments are needed to allow this generation of
relevant information; virtual integration of data independent of
original source, and guided analysis tools to reduce the data to
relevant information.  This talk will present recently developed
technology (MDL's ISIS/Host Open Gateway) that provides the
foundation to automatically integrate data from on-line sources
and in-house sources (e.g. relational, text, and molecular
databases).  These new integrated views of disparate data sources
will be presented.  Additionally, the development of standardized
data formats and the direct generation of relevant information by
non-information specialists will be discussed.

MONDAY AFTERNOON, AUGUST 21, 1995

Careers in Chemical Information
B. Slutsky, Presiding

33. 1:35 PM

WE'VE COME A LONG WAY: FROM PRINT TO COMPUTERS AND NETWORKING IN
550 YEARS.  Lucille M. Wert, Emeritus Professor of Library
Administration, University of Illinois, Urbana, IL 61801.

This paper describes the methods scientists and science
librarians/information specialists developed to provide access to
information over the last four hundred years.  During this period
the informational needs of scientists have not changed.  What has
changed are the methods developed to access the constantly
increasing amounts of information.  The emphasis of this paper is
on the role of chemistry librarians/information specialists in
adapting and applying new technologies to improve access to
information.

34. 2:00 PM

A CAREER AS AN ACADEMIC CHEMISTRY LIBRARIAN.  M. E. Moulton,
Binghamton University (SUNY), Science Library, Binghamton, NY
13902.

A career as a chemical information professional in an academic
library can be challenging and rewarding.  Traditionally, these
jobs require degrees in both library science and chemistry.  The
chemistry librarian works closely with the faculty to support the
education and research mission of the department.  This is
achieved through collection development and management, reference
and online services, and instruction in the use of printed
resources and information technologies.  The discussion will
focus on skills and training required for the job.

35. 2:25 PM

THE TECHNICAL INFORMATION CENTER IN A CHEMICAL OR PHARMACEUTICAL
COMPANY.  David S. Saari, Cyanamid Agricultural Products
Research, Clarksville Road, Post Office Box 400, Princeton, New
Jersey 08543-0400

The technical information center in a chemical or pharmaceutical
company provides traditional library resources and other unique,
specialized information services to meet the needs of research
scientists and managers.  Library resources and services include
the acquisition and circulation of books, periodicals, government
documents, patents, and other published information.  Further,
the technical information center usually provides comprehensive
research services conducted by information scientists.  The
technical information center may have an extensive collection of
patent information, and the information scientists may be
responsible for conducting patent searches in partnership with
inventors and patent law department staff.  Additionally, the
technical information center may be responsible for proprietary
information, including laboratory notebooks, company reports,
document indexing and/or document imaging systems.  Personal
information access tools, electronic publications, and other
electronic information resources, including the Internet, are
changing the traditional roles of the technical information
center staff.  In the future, technical information center
employees may spend more time as tour guides and teachers and
less time as providers and guardians of information.

36. 2:50 PM

DATABASE PUBLISHING: A SOURCE OF NON-TRADITIONAL CAREER
OPPORTUNITIES FOR CHEMISTS.  B. Lawlor, Advanced Research
Technologies, 1062 Lancaster Avenue, Suite 18-C, Rosemont, PA
19010.

Database publishing has long been a source of non-traditional
career opportunities for chemists.  However, in the current
environment of increased electronic publishing, the opportunities
have grown.  Positions include indexing and abstracting,
marketing, sales, product development, public relations, R&D -and
management, among others.  The positions are not mutually
exclusive and can be used as stepping stones for advancement,
depending upon education and expertise.  This presentation will
present a summary of the current opportunities available, the
background required for each, and a look at the future of
electronic publishing, including opportunities for the
entrepreneur.

37. 3:15 PM

CAREER OPPORTUNITIES IN PATENTS.  Sandra H. Smith, Warner-Lambert
Company, Patent Information Services, Ann Arbor, MI 48105.

A patent is a contract between the public, as represented by the
Government, and an inventor.  The inventor agrees to disclose the
invention to the public in return for a government granted right
to exclude other from making, using or selling the patented
invention in the united States for the term of the patent. 
Individual inventors or inventors at companies or universities
file patent applications with the United States patent and
Trademark Office (USPTO).  Before an application is issued into a
patent, the invention must be determined to be useful, new and
unobvious.  Patent professionals assist this process in the
following ways: 1) The patent searcher, who has an appropriate
technical degree, conducts a thorough patentability search to
determine whether the invention is novel. 2) The patent agent
evaluates the information and the search results, prepares and
files the patent application and prosecutes the application
through the examining and appeal procedures before the USPTO. 
The agent must have an appropriate technical degree and must also
pass the patent bar.  3) The patent attorney,in addition to the
patent agent requirements, has a law degree and has passed a
state bar, which enables him or her to litigate patent matters in
court.

38. 3:40 PM

SYSTEMS ANALYSIS, MANAGING INFORMATION SERVICES, CONSULTING: THE
CHALLENGES AND REWARDS OF A CAREER IN CHEMICAL INFORMATION. 
Wendy A. Warr, Wendy Warr and Associates, 6 Berwick Court, Holmes
Chapel, Cheshire CW4 7HZ, England.

I hope you do not believe that a career in chemical information
is only for those who did not make the grade in research, or
could not find a better job.  There are, unfortunately,still a
few research managers around who think that "there's always the
library" when they want to redeploy their "walking wounded", or
problem staff.  Ignore these attitudes - nothing could be further
from the truth.  For those who are versatile, communicative, and
willing to keep up-to-date with many branches of science and
technology, a career in chemical information can be both
intellectually and financially rewarding and is full of
interesting challenges.  After more than 25 years of commercial
and professional experience in diverse areas of chemical
information and computational chemistry, I hope to inspire you to
look upon information science as the career of choice.

39. 4:05 PM

CHEMICAL INFORMATION CAREERS: QUALIFICATIONS AND COMPENSATION. 
G. D. Wiggins, Indiana, University, Chemistry Library,
Bloomington, IN 47405.

The profession of chemical information offers many opportunities
for employment, but there is a great range of salaries in the
field.  These depend on the relevant training and backgrounds of
the job holders, the sector in which employed, and a number of
other factors.  This talk will summarize the most important
factors found in a recent salary survey by the Division of
Chemical Information and gleaned from other sources.

MONDAY EVENING, AUGUST 21, 1995

SCI-MIX, D.S.Saari, Presiding

40. 8:00 - 10:30 PM

THE PAPER OF THE CENTURY: THE FIRST RATIONAL DRUG DESIGN: P.
EHRLICH, CHEM. BER. 1909, 42, 17-47.  G. Lynn Carlson, Julie M.
Streiff, Victoria McGruder, and Rebecca Milewski, University of
Wisconsin-Parkside, Department of Chemistry, Kenosha, WI 53141.

This paper reported the first instance of a compound synthesized
in a rational attempt at drug design.  Ehrlich had previously
noted that some dyestuffs could be toxic to bacteria,and
suggested that this was due to their -N=N- linkages.  He
hypothesized that compounds containing the -As=As- linkage could
by analogy also be active, and proceeded to synthesize several
hundred such compounds.  Testing led to the commercial
introduction of 3,3'-diamino-4,4'-dihydroxyarsenobenzene
(arsphenamine or Salvarsan) for the treatment of syphilis.  The
success of this approach to the treatment of disease led directly
to its application in all phases of therapeutics.  A direct
result of this revolution is the alleviation throughout the world
of morbidity and even mortality due to infectious disease.  The
change has not been without its drawbacks, which will also be
examined in this poster.

41. 8:00 - 10:30 PM

WHAT WE NEED TODAY IS A MODERN VERSION OF EDWIN SLOSSON'S
"CREATIVE CHEMISTRY."  John J. Fortman, Wright State university,
Department of Chemistry,dayton, OH 45435.

In 1919 the first edition of collected articles which appeared
earlier in "The Independent" was published.  In it Edwin Slosson
clearly demonstrated to the general public what "for war and
peace needs"..."this science of chemistry really means for
mankind."  In is fourteen chapters (a fifteenth was added in
later years) it presented in a readable, interesting fashion the
importance of chemistry in its application to modern life.  The
book was widely distributed to libraries using funds from the
sale of German chemical patents received as war damages.  Surely
today we again need such books to awaken our nation to the value
and benefits of science and the danger of a technically
illiterate society.

42. 8:00 - 10:30 PM

PUBLICATION OF THE CENTURY: THE DISCOVERY OF FERROCENE.  KEALY,
T. J. AND PAULSON, P. L., DEQUESNE UNIVERSITY, PITTSBURGH, PA,
NATURE 1951, 168, 1039.  Steven Milos, John D. Williams, John M.
Carey, and Dale E. Wheeler, University of Wisconsin-Parkside,
Department of Chemistry, Kenosha, WI 53141.

Ferrocene was originally synthesized in 1951 by Kealy and Paulson
when the reaction of cyclopentadienylmagnesium bromide with FeCl3
unexpectedly yielded dicyclopentadienyliron (ferrocene).  this
was the first observed complex which contained an organic
molecule bonded to a transition metal through aromatic pi-bonds.
this discovery led to the development of numerous transition
metal complex catalysts.  Today, soluble transition metal
complexes are used extensively in industry to catalyze the
synthesis of organic compounds.  Catalysts are crucial in the
preparation of pharmaceutical and polymer intermediates because
of their selectivity and ability to produce pure products in high
yield.  Organotransition metal complexes have had a tremendous
impact on society and industry, and research in the field of
catalysis will continue into the next century.

43. 8:00 - 10:30 PM

PUBLICATION OF THE CENTURY: THE NUCLEAR INDUCTION EXPERIMENT,
BLOCH, F., HANSEN, W. W. AND PACKARD, M., STANFORD UNIVERSITY,
CA, PHYSICAL REVIEW 1946, 70, 474.  Dale E. Wheeler and Steven
Milos, University of Wisconsin-Parkside, Department of Chemistry,
Kenosha, WI 53141.

Nuclear Magnetic Resonance (NMR) was first described in 1946 by
the independent research groups of Bloch and Purcell who shared
the 1952 Nobel Prize in Physics for this work.  Since then, NMR
has become one of the most important diagnostic tools for
chemists, physicists, and most recently medical professionals. 
During the 1970s, the development of 2-D NMR provided information
necessary to elucidate the structure of complex molecules.  In
the 1980s, the 3-D NMR applications included noninvasive CAT
scans which provide information about internal structures within
the human body.  Today, advances in NMR spectrometry continue
with multi-dimensional techniques and higher field instruments
which ultimately will make NMR the most important tool for
molecular and cellular determination.  This publication is
important not only because of the progress made in NMR technology
during the past 50 years, but also because of the great potential
NMR has well into the next century.

44. 8:00 - 10:30 PM

THE CAMILLE AND HENRY DREYFUS CHEMICAL INFORMATICS PROGRAM. 
Robert L. Lichter, The Camille and Henry Dreyfus Foundation,
Inc., 555 Madison Avenue, New York, NY 10022-3301.

Rapidly escalating costs of maintaining and furnishing science
library materials makes provision of library services
increasingly challenging.  Accordingly, in 1993 the Camille and
Henry Dreyfus Foundation made planning and prototype grants of
$15,000 each to ten colleges and universities.  The awards were
designed to explore alternative means to deliver the broadest
array of chemical information most effectively to the largest
numbers of chemical scientists, students, and the public, and to
decrease technological, physical and administrative barriers to
using chemical information.  Projects were anticipated to benefit
chemistry library users directly, be adaptable to other
institutions and libraries, show familiarity with and take
advantage of current trends and research in information science,
demonstrate innovative use of technology, and be adaptable to
future technological developments.  Collaborations among
institutions were welcome.  Following completion of the planning
efforts, proposals for implementation grants were to be
evaluated.  This presentation will give highlights of the
accomplishments and experiences of the institutions receiving the
planning grants, and the anticipations of those that received
implementation grants.

TUESDAY MORNING, AUGUST 22, 1995

Skolnik Award Symposium
R. Luckenbach, Presiding

45. 9:05 AM

PAST PERFECT, PRESENT PERFECT, FUTURE PERFECT...QUALITY
ASSESSMENT AND QUALITY CONTROL MECHANISMS AT BEILSTEIN.  R.
Luckenbach, Beilstein Institute, D-60486 Frankfurt am Main,
Germany.

In the constantly expanding world of chemical information
systems, the word Beilstein has always been regarded as
synonymous with high quality, reliability and comprehensiveness. 
In order to preserve these important criteria, a number of
quality control mechanisms are applied at all production stages
involved in the creation of the Beilstein data-pool from which
all Beilstein products are derived.  These mechanisms include the
application of both manual (intellectual) data selection
processes as well as a number of sophisticated automatic checking
methods to each piece of data.  Consequently, the quality and
reliability of all Beilstein information tools is assured.  This
lecture surveys and details these quality control methods and
includes some representative examples demonstrating the effects
of the various assessment procedures.

46. 9:35 AM

CHEMICAL INFORMATION IN 3-D SPACE.  J. Gasteiger, J. Sadowski, J.
Schuur, P. Selzer, and V. Steinhauer, University of Erlangen,
Computer-Chemie-Centrum, D 91052 Erlangen, Germany.

The availability of automatic 3D structure generators such as
CORINA allows the study of relationships between 3D structure and
physical, chemical and biological data.  Many data analysis
methods such as statistical analysis or neural networks require
the representation of molecular structures by a fixed number of
variables irrespective of the size of a molecule,  Such a
representation based on a molecular transform has been developed
and successfully used for the classification of dopamine D1 and
D2 agonists, for arranging steroids according to their binding
activity to the CBG receptor, and for the simulation of infrared
spectra.

47. 10:10 AM

DISCOVERING REACTION PRINCIPLES USING REACTION DATA BASES AND
QUANTUM CHEMISTRY.  R. Herges, University of erlangen, Institut
for Organische Chemie, D-91054 Erlangen, Germany.

Reaction data bases contain a wealth of information in addition
to the routinely used search and retrieval capabilities.  General
rules and reaction principles can be derived by a systematic
analysis of the data.  We used a hierarchical classification
algorithm to scrutinize 80,000 reactions within reaction data
bases.  Most of the examples fall into well known reaction
categories.  However, with the remaining data set, we discovered
a group of reactions that exhibit obvious relationships which
have not been recognized so far.
We were able to explain these descriptive relationships on a
quantum chemical basis.  The theoretical formalism can be reduced
to simple rules that predict the stereochemistry of these
reactions similar to the Woodward-Hoffmann rules.  Moreover, a
simple algorithm was derived to predict new reactions of this
category.  Finally, we were able to verify two of these reactions
in the laboratory.

48. 10:40 AM

FROM HANDBOOKS TO DATABASES ON THE NET: NEW SOLUTIONS AND OLD
PROBLEMS IN INFORMATION RETRIEVAL FOR CHEMISTS.  E. Zass, ETH
Zuerich, Chemie-Bibliothek, CH-8092, Zuerich, Switzerland.

Sources for chemical information are becoming even more powerful
and varied: besides the still important printed sources, there
are public databases, large in-house systems, and databases on
PCs/CD-ROMS.  The price to pay for this cornucopia, however,is
increased complexity for users.  Improved front-ends and the slow
change from terminal-mainframe to client-server systems ease the
burden of searching, but such means are not sufficient to make
chemical information retrieval a reliable routine operation for
every chemist.  We need improved database quality, more goal-
oriented marketing and training by producers or hosts, and
problem-driven education for chemical information retrieval as an
obligatory part of chemical curricula.

49. 11:10 AM

ECONOMICAL ASPECTS FOR CHEMICAL INFORMATION.  W. T. Donner, Bayer
AG, Central Research Services, 51368 Leverkusen, Germany.

Increasingly, economical aspects get a dominant importance in
chemical industry, also for information.  The market for
information is still dominated by mechanisms developed at a time
when information was considered as an infrastructure, necessary
for any research.  These mechanisms are no longer adequate if
information becomes an additional factor of production.  Not
alone the production costs have to be considered but also its
value to the user.  The information provider primarily considers
efforts and costs necessary for building up and maintaining an
information system (f.i. a data-base).  The user values the
system first of all by the information he finds for his
particular questions. - On the other hand, it is not industry
alone that demands for information.  Scientific institutions,
universities, etc. are users (and providers) of information, as
well.  While the industrial user is prepared to pay for the
information he gets, the same seems to be inadequate for
scientific non-profit organisations.  This results in a complex
market situation for information systems.

50. 11:40 AM

CAUGHT IN A CROSSFIRE: ACADEMIC LIBRARIES AND BEILSTEIN.  G. D.
Wiggins, Indiana University, Chemistry Library, Bloomington, IN
47405.

The introduction of the Beilstein CrossFire product in 1994
caused many academic librarians to re-examine the Beilstein
offerings.  Although a number of academic libraries had cancelled
the subscription to the printed Beilstein Handbook of Organic
Chemistry, client-server architecture, coupled with new
cooperative initiatives among academic libraries, made it
possible to obtain both the printed volumes and the database at
less cost than they were previously paying for the print alone. 
Factors which have influenced academic libraries to subscribe to
CrossFire will be examined, and the features of the
product/subscription plan which academic chemists and librarians
find attractive or less appealing will be described.  Elements of
the Beilstein CrossFire approach that have led to its adoption
will be compared to the options available to academic libraries
for other comparable database to see if there are lessons to be
learned for the academic marketplace.

TUESDAY AFTERNOON, AUGUST 22, 1995

Skolnik Award Symposium
C. Jochum, Presiding

51. 2:00 PM

THE BEILSTEIN INFORMATION SYSTEM IS NOT A REACTION DATABASE, OR
IS IT?  Clemens Jochum, Beilstein Informationsysteme GmbH, D-
60486, Frankfurt/Main, Germany.

The Beilstein Information System is the world's largest
collection of chemical properties of organic compounds.   The
Beilstein Database contains over 6.5 million compounds with
associated properties, covering the literature period from 1779
to 1995.  The properties covered most thoroughly are physical
data and chemical behavior.  Chemical behavior data contain
preparations and reactions of almost all compounds in the
database.  For many compounds more than one preparation or
reaction is contained in the database.  Thus more than 10 million
preparations and reactions are described.  Online access to these
preparations and reactions is still limited.  This paper
describes the current access and future plans for the development
of a full Beilstein Reaction Database.

52. 2:30 PM

BEILSTEIN: A COMMERCIAL APPROACH TO DISTRIBUTING CHEMICAL
INFORMATION.  Robert J. Massie, CAS, Administration, Columbus, OH
43210.

Beilstein,formerly a private, not-for-profit foundation, has
transformed itself over the last ten years into a vibrant private
sector organization, Beilstein Information Systems, Inc. ("BIS"). 
BIS is an online database supplier, developer of CD-ROM and
software products, and most recently a developer of in-house
retrieval software.  In 1993, Beilstein divorced its long time
partner of more than 70 years, Springer-Verlag, and remarried
immediately to Information Handling Services Group, IHS.  Two new
companies have been formed: Beilstein Informationsysteme GmbH,
and Beilstein Information Systems, Inc.  This structure will
bring a fresh commercialism to the sale of Beilstein data by
combining the benefits of a not for profit foundation with the
commercial for-profit arm.  This evolution and new structure will
be discussed as a business/economic model for dissemination of
chemical information.

53. 3:00 PM

THE SHEFFIELD GENERIC CHEMICAL STRUCTURES PROJECT - A
RETROSPECTIVE REVIEW.  John D. Holliday and Michael F. Lynch,
University of Sheffield, Department of Information Studies,
Western Bank, Sheffield, S10 2TN, United Kingdom.

The problems posed by the requirements for storage and
manipulation of generic chemical structure definitions in
patents, which derive in part from their potentially unlimited
numbers as well as from the vagaries of linguistic and structural
complexities are reviewed.  The theoretical foundations devised
during the project for the successful solutions of the problems
are reviewed, together with progress made towards implementation
of a system based on these solutions.

54. 3:30 PM

WILL ELECTRONIC INFORMATION CHANGE CHEMICAL RESEARCH?  H. tom
Dieck, The German Chemical Society, GDCh, D-60444 Frankfurt am
Main, Germany.

Chemistry depends more on information about earlier work than
many other sciences.  The relative smallness of typical chemical
experiments creates an inverse proportionality to the importance
of information retrieval.  Originality has to be confirmed for
every new substance or every new step.  The larger the volume of
knowledge becomes the more sophisticated search and help tools
are needed.  (Non-)value of time, (non-)availability of equipment
or money, (un-)sufficient know-how or practice to master
electronic data-bases and (un-)easy access to them or to complete
printed literature have preponderant influence on the actual work
of chemists.  Starting in late 1994 all German chemistry
graduates (approx. 8,000 Ph.D. students from 1995 to 97) will
take part in a special education and application program for
electronic retrieval techniques, organized by the German Chemical
Society, GDCh, and supported by the German Minister of Science
and Technology BMFT, now BMBF.  The complete incorporation of the
forthcoming young scientists' generation enables us to monitor
the effect of the project on fundamental research.

55. 4:00 PM

CHEMISTRY ON THE INTERNET - THE ROAD TO EVERYWHERE AND NOWHERE. 
Stephen R. Heller, USDA, ARS, Building 005, Beltsville, MD 20705-
2350.

The ability to connect the information stored in computers around
the world is presenting a challenge to both chemists and
information providers.  With software as easy to use as it is to
drive a car, what will the chemist do with this new technology? 
Are the chemistry resources on the Internet just an electronic
Potemkin village or is there real substance to the multitude of
computer resources now available.  This presentation will give
one view of an Internet road map of the 21st century.

56. 4:30 PM

VERY LARGE CHEMICAL STRUCTURE DATABASES - IMPLICATIONS IN
MOLECULAR MODELING.  K. Haraki and R. Venkataraghavan, American
Cyanamid, Medical Research Division, Pearl River, NY 10965.

Chemical lead discovery in pharmaceutical research is a key step
in the identification of novel therapeutic entities.  The
structural variety of organic chemicals represented in the
Beilstein Information System is a rich source for new ideas.  A
high speed chemical structure search engine combined with
innovative computing tools makes it possible to generate
hypotheses and test them in a laboratory. In our environment we
have assembled a system that utilizes Beilstein database along
with proprietary information to identify structurally different
potential biologically active compounds.  The vast amount of
information available opens up a new gateway to generate novel
ideas.  Some examples of this application will be discussed along
with limitations.

WEDNESDAY MORNING, AUGUST 23, 1995

Challenges of Large Databases: Combinatorial Libraries
W. A. Warr, Presiding

57. 9:05 AM

REVOLUTIONARY APPROACHES TO MANAGING LARGE DATABASES OF CHEMICAL
INFORMATION.  David L. Grier, Brad D. Christie, Tim M. Maffett,
James G. Nourse, and Dennis H. Smith.  MDL Information Systems,
Inc., 14600 Catalina St., San Leandro, CA 94577.

For at least two decades, we have recognized through
implementation of computer programs for isomer generation that
the number of possible organic structures within reasonable
constraints is, for all intents and purposes, infinite.  Until
very recently, these findings were largely of academic interest,
and the profound implications of this result have not been
recognized.  Now, however, the revolution taking place in high
volume chemical synthesis and biological screening establishes
new methodologies that are poised take full advantage of the vast
space of possible compounds.  Revolutionary approaches to
chemical information management are required to keep pace with
these developments.  We will discuss new methods for representing
and searching large collections of chemical compounds in very
compact and efficient ways.  We will illustrate how the results
can be combined efficiently with huge volumes of associated
biological and other data to yield systems capable of managing
the anticipated exponential growth of chemical information.

58. 9:35 AM

REPRESENTATION OF COMBINATORIAL LIBRARY INFORMATION IN THE SLN
STRUCTURE LANGUAGE, T. Hurst, Tripos Inc., 1699 S. Hanley Rd.,
St. Louis, Missouri 63144.

The advent of combinatorial chemistry now presents a massive data
management task.  Researchers have begun to investigate methods
for storing and searching the structural and screening data
associated with combinatorial libraries.  SLN (Sybyl Line
Notation) was developed to represent chemical structures and 2D
search queries, and is used as a mechanism for storing
structures, as well as communication of the queries and
structures between programs and between users.  Without
extension, SLN can be used to represent the information about the
structural content in combinatorial libraries, and is a concise
representation of these mixtures of thousands or  millions of
structures.  This presentation highlights the SLN constructs
which are used in representation of combinatorial libraries.

59. 10:05 AM

USE OF AN EXPERIMENTAL SCREEN FRAGMENT THESAURUS IN SEARCHING THE
CAS REGISTRY FILE.  William Fisanick, Research, Chemical
Abstracts Service, 2540 Olentangy River Road, P. O. Box 3012,
Columbus, OH 43210.

The CAS Chemical Registry File contains 2D structures for nearly
13 million substances.  Substructure searching on this database
consists of an initial screening step based on a set of
structural fragment search screens followed by a time-consuming
atom-by-atom search for the query structure on the candidates
passing the screening step.  However, with this large database
the search screens that are automatically generated for queries
with atom and/or bond variability can sometimes lead to
candidates sets which exceed system limits for the subsequent
atom-by-atom searching.  This variability can result in the non-
use of specific search screens.  To help improve the screen
efficiency in such cases, experimental software has been
developed to function as a structural fragment thesaurus for the
screens.  This thesaurus can be used to discover hierarchical
relationships among the screen fragments and to "synthesize", via
OR logic, supplemental screens of intermediate specificity to
improve the screen efficiency.  In addition to the existing CAS
substructure screen set, the thesaurus also supports an
experimental set of "virtual" screens which provides for the
comprehensive generation of synthetic screens.  This paper will
discuss the capabilities of the thesaurus and illustrate its use
in improving screen efficiency in searching a large chemical
structure database.

60. 10:35 AM

ANALYZING LARGE CHEMICAL DATABASES TO INCREASE THE DIVERSITY OF A
CORPORATE COMPOUND COLLECTION.  M. G. Bures, R. Brown, Y. C.
Martin, Abbott Laboratories, D47E AP10-2, 100 Abbott Park Road,
Abbott Park, IL, 60064-3500.

Recently, there has been a large increase in the use of high-
throughput screening (HiTS) and combinatorial chemistry in the
generation of new leads for drug design in the pharmaceutical
industry.  Recent advances in HiTS readily allow testing 100's of
thousands of compounds in dozens of assays per year.  Therefore,
much effort has been expanded in increasing the chemical
diversity and size of corporate compound collections for purposes
of HiTS.  One way corporate databases are being expanded is
through purchase of compounds from outside sources such as
commercial suppliers and academic research groups.  We will
present an overview of the techniques used to select diverse
compounds from outside sources, including 2D/3D similarity
analysis and clustering.

61. 11:05 AM

CLUSTERING TECHNOLOGY TO SAMPLE THE RESULTS OF DATABASE SEARCHES. 
Keith Davies, Clive Briant, Roger Upton, Chemical Design,
Cromwell Park, Chipping Norton, Oxon OX7 5SR, United Kingdom.

Searching large databases with 3D pharmacophore queries can often
lead to a large number of hits.  It is not unusual for many of
these hits to be quite similar and sometimes it may not be cost-
effective to test all the molecules.  In such circumstances it is
valuable to review the hits to visualize the dissimilarity and
test only a subset of the molecules.  Traditional clustering
methods, such as the Jarvis-Patrick algorithm, make
approximations which are not always appropriate for the results
of searches which may consist of a few thousand structures with a
significant common pharmacophore.  This paper describes
algorithms for similarity clustering and ordering sets by
dissimilarity appropriate for large data sets.

62. 11:35 AM

C3: CLUSTERING BASED ON COMMON CORES.  D. M. Bayada, W. Cho, C.
Marshall, A. P. Johnson, Department of Chemistry, University of
Leeds, Leeds LS2 9JT, United Kingdom.

Advances in technology now permit the rapid search of very large
structure of reaction databases.  However, unless the query is
very tightly constrained the answer sets are frequently too large
for the content to be easily assimilated by humans.  The C3
program uses a fragment-based clustering approach, combined with
maximum common subgraph detection to split such answer sets into
groups when the members of each group share a significant common
core substructure.  This type of analysis has potential applicant
in analysis of the results of high throughput screening as well
as the navigation of large answer sets.

WEDNESDAY AFTERNOON, AUGUST 23, 1995

Challenges of Large Databases: Structure and Reaction Databases
W. A. Warr, Presiding

63. 2:00 PM

APPLICATIONS OF MARKUSH STRUCTURE TECHNIQUES TO HANDLING
COMBINATORIAL LIBRARIES. John M. Barnard and Geoff M. Downs,
Barnard Chemical Information Ltd., 46 Uppergate Road,
Stannington, Sheffield S6 6BX, United Kingdom.

Many of the information-handling problems posed by combinatorial
chemistry are not new.  Generic chemical structures, or "Markush"
formulations, which can cover millions or even unlimited numbers
of individual compounds, are common in the chemical patent
literature, and over the past 15 years research and development
work has led to the establishment of a number of operational
systems.  The somewhat inconsistently-used terminology in these
systems is discussed, and the characteristics of Markush
structures as they occur in patents and elsewhere is described.
The techniques which are used to handle Markush structures in
patents, and the commercial systems which have been developed,
are reviewed.  The extent to which these techniques are
applicable to combinatorial libraries is discussed, in the
context of the requirements for representation, search and
diversity analysis of libraries.

64. 2;30 PM

APPLICATIONS OF MARKUSH STRUCTURE TECHNIQUES TO 
HANDLING COMBINATORIAL LIBRARIES - A USERS VIEWPOINT. 
T. Mike Harvey, Phil McHale, John Myers, Derwent North America,
1420 Spring Hill Road, Suite 525, McLean, VA 22102.

A Markush chemical database is one which indexes compounds from
documents such as patents, in which not only a number of specific
compounds, made and characterized are discussed, but many more
which are `implied' within the scope of a general formula as
well.  In combinatorial chemistry, techniques are used in which
many compounds may be simultaneously synthesized, identified or
otherwise studied.  The Markush databases and the combinatorial
libraries both present the problem of having, in many cases,
thousands of compounds to be indexed.  Possible solutions for the
user are discussed.

65. 3:00 PM

SEARCHING OF LARGE DATABASES OF CHEMICAL REACTIONS
G. W. A. Milne, Lab of Medicinal Chemistry, National Cancer
Institute, NIH, Bethesda, MD 20892.

Millions of different organic reactions are in the literature and
to provide a useful facility, any system which claims to search
reactions databases much do so exhaustively and quickly.  This
dual requirement is impossible to meet with standard, generally
available software and several groups have sought to overcome
this deficiency by developing novel solutions to the problem. Two
particular search systems, ChemReact and Cognos, will be
discussed.  The solution adopted by ChemReact, designed by Loew
and Saller, is to digest the large reactions database to find and
extract a smaller set of reactions which, taken together, are
representative of all the reactions in the large database.  This
algorithmic distillation of a reactions database yields some
interesting statistics which will be described.  The resulting
smaller databases are used in both PCs and larger computers with
practical search systems.  Cognos, written by Hendrickson and
Sander, takes a different approach.  Every reaction in the
database is keyed and the keys are searched in memory.  The
search is very fast and it is therefore possible to adjust the
search criteria in real time so as to "tune" the search produce a
desirable number of hits.  Both these search systems can
effectively search very large reactions databases and the
performances they offer will be compared and contrasted.

66. 3:30 PM

RETRIEVAL OF REACTION INFORMATION FROM LARGE DATABASES.
Guenter Grethe, MDL Information Systems, Inc. 14600 Catalina St.,
San Leandro, CA 94577.

Synthetic chemists are faced daily with the difficult task of
finding relevant information from the existing literature for
synthetic problems.  Frequently, these searches must consider
functional group compatibility, stereochemistry, availability of
starting materials, and other requirements not easily expressed
in simple structural queries.  Over the last years, the rapid
increase in reaction information has added another degree of
difficulty to the task.  Classification based on reaction types,
navigating large hitlists more effectively and viewing full
synthetic schemes are only some of the tools that have been
recently developed to ease the task for the end-user.  We will
present applications developed by MDL Information Systems, Inc.
in collaboration with InfoChem and FIZ Chemie Berlin, discuss
ongoing work in other groups, and take a look at future
requirements.

67. 4:00 PM

BEHIND THE SCENES IN SCIFINDER: THE CHALLENGES OF MATCHING SIMPLE
ENGLISH PHRASES TO REFERENCES IN A LARGE DATABASE.  John L.
Macko, Systems Development and Lorraine F. Normore, New Product
Development, Chemical Abstracts Service, 2540 Olentangy River
Road, Columbus, OH 43202-1505.

The principal design requirement for the new SciFinder product
from Chemical Abstracts Service was to allow novice computer
searchers--people who may have never previously looks for
information using an online service--to retrieve useful answers
to their questions.  One of the features of SciFinder, called
"Explore by Research Topic", allows a question to be input as a
simple English phrase or statement.  (This style of input frees
the users from having to learn specialized command language
conventions such as parentheses, field code indicators, Boolean
operators, or truncation symbols.)  SciFinder then does its best
to retrieve references from he large CA text files that most
closely match the input phrase.  This presentation describes the
following challenges:  (1) mapping the input phrase to the large
files, (2) retrieving a reasonably-sized, useful set of candidate
answers, and (3) doing all of this as quickly and efficiently as
possible.  Explanations of the algorithms used are given, along
with the interesting, and sometimes humorous, situations in which
the algorithms broke down during development, and whet was done
to fix them.

68. 4:30 PM

SCIFINDER AND CHEMICAL STRUCTURE CONVENTIONS IN THE CAS REGISTRY
FILE.  Lisa M. Staggenborg, Kenneth S. Cada, Kevin P. Cross,
David A. Deacon, Lucy A. Dixon, Roberta J. Fiete, Lester D. King,
Cheryl S. Scotney, Harold L. Smith, Chemical Abstracts Service,
2540 Olentangy River Rd., Columbus, OH 43202-1505.

Two significant challenges posed by large chemical structure
databases are (1) achieving unique registration of substances and
(2) permitting retrieval of specific substances.  Chemical
structure conventions have long been a key to CAS's maintaining
the CAS Registry File (now over 13 million structures).  CAS's
new SciFinder software tackles the issue of retrieval, allowing
users to draw in structures without having to worry about
chemical structure conventions.  The expertise of CAS input staff
with an in-depth understanding of chemical structure conventions
was instrumental in developing algorithms in SciFinder that
provide appropriate recall for tautomers and aromatic bonds
(including keto-enol tautomers and common dyes), open vs. closed
ring forms (common dyes and hemiacetals), salts (organic,
inorganic, and organometallic), coordination compounds and
charged compounds (including delocalized charges).  Specific
examples will be presented.

THURSDAY MORNING, AUGUST 24, 1995

Information Sources for Inorganic Chemistry
G. Grethe, Presiding

69. 9:05 AM

ASPECTS OF THE VALUE OF PATENT INFORMATION IN THE FIELD OF
INORGANIC CHEMISTRY.  Mike Harvey and John Meyers, Derwent North
America, 1725 Duke St., Alexandria, VA 22314.

A variety of searches of patents dealing with inorganic chemistry
has been made on Derwent World Patents Index and Derwent Patents
Citation Index.  A number of different analyses of the results
have been made, in order to try to establish areas of increasing
or decreasing commercial importance.  Some competitive
intelligence data have been compiled from both patents databases,
and these will also be discussed.

70. 9:35 AM

COORDINATION COMPOUND INFORMATION RETRIEVAL IN CAS FILES. 
Richard K. Lester, Kenneth S. Cada, Mary jane Janki, Chemical
Abstracts Service, columbus, OH 43210-0012.

Coordination compounds in substance-based files, such as the CAS
files can be represented in various ways, such as connection
tables, ring data, molecular formulas and names.  This
information can be manipulated to derive simple, but powerful
text search terms which are useful as alternatives or complements
to structural searching of coordination compounds.  Other
software tools for assisting in searches for coordination
compounds will be discussed.

71. 10:05 AM

THE GMELIN HANDBOOK OF INORGANIC CHEMISTRY:  TRANSFORMATION
OF AN INFORMATION SYSTEM.  D. Schi”berg, R. Deplanque, E. Fluck.
Gmelin Institute, D-60486 Frankfurt, Germany.

The Gmelin Handbook is the authoritative work in the fields of
inorganic, organometallic, and physical chemistry.  Today, the
current 8th edition comprises more than 700 volumes.  The
substance-oriented Gmelin Handbook is classified on the basis of
chemical elements and their compounds.  The substance data are
strictly arranged by the Gmelin system of subjects.  The
procedure of Handbook production assisted by modern software
tools is reported.  Actual fields as inorganic solid state
chemistry or inorganic molecule chemistry are to a large extent
descriptive subjects.  External specialists cooperate intensively
with Gmelin editors while producing manuscripts for the Handbook.
The critical valuation of results and the systematical
organization of the subject matter make the Handbook one of the
most valuable research tools supplying scientific data.  Recently
produced volumes are discussed.

72. 10:35 AM

THE GMELIN FILE - BASIS OF DIFFERENT INFORMATION PRODUCTS IN 
INORGANIC CHEMISTRY.  G. Olbrich, R. Deplanque, E. Fluck, Gmelin
Institute, D-60486 Frankfurt, Germany.

The Gmelin Institute for Inorganic Chemistry not only publishes
the well-known Handbook of Inorganic and Organometallic
Chemistry, but, since 1991, also offers the Gmelin factual
Database on STN.  After a description of the structure and the
contents of the Gmelin File different forms for publication are
discussed:  Online version on STN, Inhouse systems for large
organizations, and different CD-ROM products.  In order to use
the Gmelin File as a source for the handbook production, a
publication systems has been built up within the Gmelin
Institute.  This production system is based on the SGML standard
which offers the possibility to combine handbook manuscripts with
cuts of the database to form new products in a flexible way. 
First results from such a combination product are discussed.

73. 11:05 AM

MAKING SENSE OF INORGANIC CHEMISTRY:  A PRACTICAL APPROACH TO
THE DOCUMENTATION OF INORGANIC COMPOUNDS.  F. M. Macdonald, 
Electronic Publishing Division, Chapman & Hall, 2-6 Boundary Row,
London SE1 8HN, England.

Organic chemistry is perhaps the most systematically documented
of all the sciences owing to its basis of small molecules whose
structures are readily depicted by "shorthand" formalisation. 
Inorganic chemistry, however, is less amenable to description in
this way.  During the development of the new database, Dictionary
of Inorganic Compounds, data has been organised to allow
searching across the wide and diverse range of compounds.  Some
of the difficulties encountered and solutions employed in data
handling will be discussed, the key aim being to make the data as
convenient to access as possible to both specialist inorganic
chemists and to non-specialists (other chemists, other
scientists).  Examples will cover the whole range of inorganic
substances from discrete molecules and simple coordination
compounds to grossly non-stoichiometric solid-state lattices. The
different concerns in presenting the material in print format
versus CD-ROM will be discussed.

THURSDAY AFTERNOON, AUGUST 24, 1995

General Papers
G. Grethe, Presiding

74. 2:00 PM

CAS DATABASE CONTENT ENHANCEMENTS FOR IMPROVED ACCESS.  Patricia
S. Wilson, Chemical Abstracts Service, P.O. Box 3012, Columbus,
OH 43210.

The CAS database, distinguished by comprehensive literature
coverage and in-depth, highly specific indexing of chemical
substances, is challenging to search efficiently.  To meet this
challenge, CAS is enhancing database content to facilitate search
and retrieval, guided by user suggestions and requests.
One frequently requested enhancement is for intellectually
assigned, concise, predictable indicators of the roles that
substances play in the original reports.  Through extensive
discussions with users, we are developing a new indexing feature
to address this need.  The plan is to assign every indexed
chemical substance at least one Role based on the novelty
reported; multiple roles will be assigned when appropriate for
the particular substance and study.
This paper will discuss the considerations in defining a
practical set of Roles with a hierarchical structure and will
illustrate use of the new Roles.  Other enhancements to database
content aimed at improving access will also be outlined.

75. 2:25 PM

CONSTRUCTING CONCEPTUAL HIERARCHY FOR SUBSTRUCTURE SEARCHING.  J.
An, H. Chen and Y. Fujiwara, University of Tsukuba, Institute of
Information Science, Ibaraki, 305 Japan.

A new approach for substructure searching is presented.  In
contrast to the screening approach which creates index of
fragments, we construct conceptual hierarchy of chemical graph
according to the substructure relationship in advance.  The
approach is highly efficient because subgraph isomorphism
operation can be avoided by taking advantage of the conceptual
hierarchy.  The conceptual hierarchy constructing processing
starts form the compounds in database instead of single atoms. 
The border concepts (substructure)of a node can be generated by
cutting off an atom or a superatom.  In the cutting strategy,
some semantics of chemical structure were used to make the system
efficient and rational.  The subroutines we used to derive rings
and judge graph isomorphism are based on the SSSR and
Sussengoth's algorithms respectively.

76. 2:50 PM

GENERIC STRUCTURE REPRESENTATION OF DEA REGULATIONS OF CONTROLLED
SUBSTANCES.  M. Liu, G. M. Banik, S. P. Schmidt, R. D. Brown, J.
M. DeLazzer, Abbott Laboratories, Pharmaceutical Products
Division, Abbott Park, IL 60064.

DEA controlled substance regulations (21 Code of Federal
Regulation sections 1308.02-15) are complex to follow.  Some
regulations consider the salts, esters, ethers or isomers
(geometric, positional or stereo) of a controlled compound as
controlled substances, and other regulations do not.  There are a
few regulations which consider certain derivatives of a
controlled compound as controlled substances.  This variability
leads to some degree of confusion in controlled substance
classification.
We have investigated the use of generic structures in both MDL
and Daylight formats to represent most of the DEA regulations of
controlled substances.  These generic structures coupled with an
application program can be used as a controlled drug
classification expert system.