Subject: Available Chemical Databases 2

From: "Alberto Gobbi" <[email-masked]>
Date: Thu, 1 Dec 1994 12:52:57 +1

I yust have got this mail today from MDL,
Alberto

------- Forwarded Message Follows -------
From:          [email-masked]

DATABASE PRODUCTS FROM MDL INFORMATION SYSTEMS

1-800-635-0064

14600 Catalina Street
San Leandro, CA  94577
contact [email-masked]

PHARMACEUTICAL DATABASES

MDL Drug Data Report (MDDR)

The MDDR database contains structure and biological activity 
information for 57,000 drug candidates.  Every month it is updated 
with new biologically active compounds as they are disclosed.  The 
progress of these compounds are then tracked through development 
and clinical trials.  The information in MDDR comes from patents, 
conferences, journals, and company communications.  MDDR is 
valuable in helping to identify structural features which may contribute 
to a given biological activity and in staying abreast of competitive 
discoveries.  A 3D version is available.

Comprehensive Medicinal Chemistry-3D (CMC-3D)

The CMC-3D database provides 3D models and important biochemical 
properties for 6,500 compounds with biological activity.  Developed 
from Pergammon s Comprehensive Medicinal Chemistry, data include 
synonyms, drug class, log P, and pKa.

DATABASES OF AVAILABLE CHEMICALS

The Available Chemicals Directory (ACD)

The Available Chemicals Directory provides chemists with an efficient 
way to find supplier and pricing information for both research-grade 
and bulk chemicals.  ACD includes 171,000 chemical substances 
representing 418,000 individual chemical products from 218 suppliers, 
making it the largest structure-searchable database of commercially 
available chemicals.  It contains information on purities, forms and 
product grades, units, and prices.  It also includes the address and 
phone for suppliers and their distributors.  Licensed on an annual right-
to-use basis, ACD is available in either MDL format or industry-
standard ASCII format.

Chemical Products Information (CPI) file

The CPI file consists of supplier and pricing information for 418,000 
chemical products built into preconfigured relational tables in ASCII 
format.  These tables come with a tool kit for loading into Oracle, 
Ingress, and Rdb.  The CPI file has an annual right-to-use license and 
can only be purchased if ACD has been licensed.

Custom Databases for High-throughput Screening

With the inclusion in ACD of large libraries of compounds that can be 
readily obtained for biological testing, registering these compounds into 
corporate databases is now a bottleneck.  To alleviate this, MDL 
provides a perpetual license to the chemical structure, chemical name, 
and CAS registry number of compounds selected on a custom basis.

OHS SAFETY SERIES DATABASES

OHS MSDS on Disc

OHS MSDS on Disc is a database of 18,000 material safety data sheets 
(MSDS) supplied on CD ROM for Macs or PCs (standalone or 
networked) and updated quarterly.  Full text of the Code of Federal 
Regulations is accessible with a  hot key , as are summary sheets and 
label information for the compounds.  The PC version allows users to 
add up to 2000 of their own MSDS.

OHS MSDS Reference Database

The OHS MSDS Reference Database has 48,000 MSDS for 16,000 
pure substances and 32,000 mixtures.  It is updated quarterly and is 
used by the customers of chemical companies to provide their 
employees immediate access to safety label information, summary 
safety sheets, and material safety data sheets for commonly used 
commercial chemical products.  MDL provides consulting and 
programming services to help with data integration and writing custom 
user interfaces.

OHS MSDS Inventory Match Database

This file of 90,000 independently-researched MSDS is used to match all 
entities in a company s chemical inventory system and is updated 
quarterly.  Unmatched MSDS can be specially generated in order to 
provide 100% coverage.  This database is used as both a research 
reference tool and for regulatory compliance.  A right-to-distribute 
license for individual MSDS is also available to chemical 
manufacturers.

DATABASE OF BIOTRANSFORMATIONS

Metabolite

Metabolite is a complete metabolism information system containing key 
information about metabolic transformations of xenobiotic compounds 
from the literature and a registration system to input proprietary 
metabolism studies.  Information in the database was abstracted from 
Biotransformation of Drugs (1977-1983), Pharmacokinetics (1986-
1990), and original metabolism literature from 1990 onwards.  
Metabolite is released semiannually.  The database provides indexing of 
path and scheme information for the metabolic transformations and 
includes data on species, route of administration and excretion, 
analytical methodology, parent compound class and physiological 
activity.

REACTION DATABASES

The ChemInform Reaction Library (ChemInform RXL)

ChemInform RXL is a collection of 371,000 novel syntheses and 
preparative methods in organic chemistry from 1946 onwards.  The 
reactions are selected to answer a wide range of questions pertinent to 
combinatorial and discreet synthesis including the role of steric 
interactions, substituent effects, structural effects and functional group 
compatibility.

ChemInform RXL is updated with approximately 50,000 reactions 
annually and covers the following areas of chemistry: 
1.  new reactions, including enzymatic or microbial processes
2.  applications of known methods to the synthesis of new compounds
3.  improved synthetic methods and application of new reagents
4.  syntheses of natural products of general importance
5.  use of novel organo-element compounds and catalysts in synthesis

The Reference Library of Synthetic Methodology

The Reference Library is a collection of 170,000 innovative and 
significant reactions in the synthetic literature from 1946 to 1990.  The 
focus is on novelty of methodology and the best reaction has been 
selected to represent a specific methodology.

Current Synthetic Methodology (CSM)

Current Synthetic Methodology is a selection of significant reactions to 
synthetic chemists.  It consists of approximately 7,000 new reactions 
each year from ChemInform RXL from 1992 onwards. The focus of 
the database is: 
1.  new reagents or important modifications of known reagents
2.  chemo-, regio-, and stereo-selective reactions
3.  new synthetic methodology, emphasizing reactions of general use

REACCS-JSM 

REACCS-JSM contains new methods for organic synthesis abstracted 
from the primary chemical and patent literature from 1980 onwards.  
The database is an electronic version of Derwent s Journal of Synthetic 
Methods.  The focus of the database is novel functional group and ring 
chemistry, protecting group chemistry, and heterocyclic chemistry.  The 
database is updated with approximately 3,000 new reactions each year.

Comprehensive Heterocyclic Chemistry (CHC) 

CHC is a compendium of heterocyclic chemistry published in the 
chemical literature through 1983.  The source of the information in the 
database is Comprehensive Heterocyclic Chemistry, 1984. The 
database focuses on synthesis of heterocycles, reactions of heterocyclic 
systems, and use of heterocycles in the synthesis of non-heterocyclic 
structures.

ORGSYN 

ORGSYN contains proven high-yield synthetic methods and 
preparations of specific compounds of broad interest to synthetic 
chemists.  Information in the database is abstracted from Organic 
Syntheses.  The database has model synthetic procedures and 
preparations of common reagents which are independently tested and 
optimized.  Explicit experimental details and hazard warnings are 
included.

For more information on these databases, please call 1-800-635-0064.

Best regards,

Dale Mehl
Director of Marketing
Database Business Unit
MDL Information Systems

[email-masked]