Subject: CINF Final Program for Boston 2002

From: Bob Snyder <[email-masked]>
Date: Tue, 14 May 2002 16:18:36 -0700

To aid the planning of your attendance at the
Fall ACS meeting, here is the full program for
the Division of Chemical Information (CINF).

See you in Boston!

Bob Snyder
CINF Program Chair

+++++++++++++++++++++++++++++++++++++++

DIVISION OF CHEMICAL INFORMATION (CINF)

Final Program, 224th ACS National Meeting
Boston, MA, August 18-22, 2002

Robert W. Snyder, Program Chair

SUNDAY MORNING

Section A
Virtual High-Throughput Screening: Fast docking and Scoring

O. F. Guner, Organizer
M. Waldman, Presiding

9:00 - 1. Ultra High Throughput Screening using THINK on the Internet. E. K.
Davies, C. J. Davies

9:30 - 2. Next steps for virtual screening and massively distributed
computing. D. M. Potts

10:00 - 3. Evaluating protein-ligand interactions through flexible docking.
T. Hurst

10:30 - 4. Docking of diverse ligands to diverse protein sites: six degrees
of application. T. A. Lyons, M. Dooley, A. Lamy, S. Patel, R. Hoffmann, H.
Bertrand, M. Lim-Wilby

11:00 - 5. eHiTS: Novel algorithm for fast, exhaustive flexible ligand
docking and scoring Z. Zsoldos, A. P. Johnson, A. Simon, I. Szabo, Z. Szabo

11:30 - 6. Effect of electrostatic models on the accuracy of ligand docking.
P. W. Payne

Section B
Integrated Access to Chemical and Other Data Sources

K. A. Harrington, Organizer, Presiding

9:00 - 7. Integration Continuum...different strokes for different folks K.
Schwall, E. M. Shanbrom

9:30 - 8. Hindsight is an exact science. J. N. Potter, C. Hardy, R. D.
Brown, J. Hayward

10:00 - 9. Bridging the gap between published and proprietary spectroscopic
databases: an informatics system case study. G. M. Banik, T. Abshear

10:30 - 10. Developing value-added organic chemistry databases from
traditional print products. D. Henderson, C. Finley

11:00 - 11. Linking reaction information from different sources. G. Grethe,
P. Loew, H. Kraut, J. Eiblmaier

SUNDAY AFTERNOON

Section A
Virtual High-Throughput Screening: Property-based screening

O. F. Guner, Organizer
M. Waldman, Presiding

2:00 - 12. Reoptimization of MDL keys for use in drug discovery. K. T.
Taylor, J. L. Durant Jr., B. A. Leland, D. R. Henry, J. G. Nourse

2:30 - 13. Strategies for Lead Discovery Oriented Virtual Screening. T. I.
Oprea

3:00 - 14. Application of pharmacophore fingerprint keys to structure-based
design and data mining. M. Waldman, M. Hassan, C. Lin, S. N. Rao, C. M.
Venkatachalam

3:30 - 15. Quasi2: Virtual site model derivation and application to lead
identification. D. G. Lloyd, N. C. Perry, N. P. Todorov, I. J. P. de Esch,
I. L. Alberts

4:00 - 16. Identification of Potent and Novel ?4?1 Antagonists using In
Silico Screening. J. Singh, S. Adams, W. Lee, H. van Vlijmen

4:30 - 17. Unified virtual ADME/Tox using a hierarchy of machine learning
models. G. Lanza, W. Mydlowec

5:00 - 18. Application of 1D-similarity analysis to predict plausible modes
of CYP-450 metabolism. C. Duraiswami, S. L. Dixon, J. J. Baldwin

Section B
Integrated Access to Chemical and Other Data Sources

K. A. Harrington, Organizer, Presiding

2:00 - 19. Exact chemical structure batch mode searches. C. A. Lipinski

2:30 - 20. Integration of disparate data sources from genomics to chemistry.
R. D. Brown, D. Benham

3:00 - 21. How to build and deploy chemoinformatics applications. L. J.
Culot Jr.

3:30 - 22. Hybrid methodologies for pKa prediction and database selection.
M. J. Rice, R. T. Weekley, W. K. Ridgeway, P. A. Sprengeler

MONDAY MORNING

Section A
Virtual High-Throughput Screening: Novel Approches

O. F. Guner, Organizer, Presiding

8:30 - 23. Rule-based two-layer model for virtual high throughput screening.
R. M. Flaig, T. F. Kochmann, R. Eils

9:00 - 24. DNA decompiler for the establishment of bootstrapping rules. T.
F. Kochmann, R. M. Flaig, C. Busold, R. Eils

9:30 - 25. Application of chemometric and QSAR approaches to scoring
ligand-receptor binding affinity. A. Tropsha, J. Feng, A. Golbraikh, C.
Breneman, W. Deng, N. Sukumar

10:00 - 26. Evaluation of ligand-receptor binding affinity with a novel
statistical scoring function derived from Delaunay tessellation of
protein-ligand interface. A. Tropsha, J. Feng

10:30 - 27. Massive Virtual Library (MVL) Screening at Biogen: An Integrated
Approach From Medicinal Chemistry Design to Decision. D. N. Chin, C.
Chuaqui, H. van Vlijmen, X. Zhang, R. Petter, J. Singh

11:00 - 28. Fuzzy logic based focused libraries (FL/FL) for HTS screening:
application to anti-carcinogenic compounds. J. R. Chretien, M. Pintore, N.
Piclin, F. Ros

11:30 - 29. Moore's Law and the future of virtual screening. W. Mydlowec

Section B
Digital Archiving

C. Huber, Organizer, Presiding

8:30 - Introductory Remarks. 

8:35 - 30. 100 years Houben-Weyl Methods of Organic Chemistry: Entering the
New Millennium. G. F. Herrmann, R. Hoppe, K. Kurz

9:00 - 31. Building digital archives for scientific information. L. R. Solla

9:25 - 32. Digital Archiving: Experiences of a major commercial publishing
house. C. A. Spiteri

9:50 - 33. DSpace: MIT's Digital Repository. M. Branschofsky

10:15 - 34. Implementing the Physical Review Online Archive (PROLA). M. D.
Doyle

10:40 - 35. Journey from books to analytical informatics. M. Scandone, D.
Kernan

11:05 - 36. LOCKSS: Lots of copies keeps stuff safe. V. Reich, G. Baysinger

11:30 - 37. Combining heterogeneous physical property data sets. P. J.
Linstrom

11:55 - Discussion. 

MONDAY AFTERNOON

Section A
Virtual High-Throughput Screening: Advances in Software Tools

O. F. Guner, Organizer, Presiding

2:00 - 38. Evaluation, Comparison and Successful Application of Virtual
Screening Tools R. T. Kroemer, J. McDonald, D. Rohrer, A. Vulpetti, J.
Trosset, S. Rao, J. Irwin, B. Shoichet, C. McMartin, P. Stouten

2:30 - 39. Assessing the quality of virtual screening results for
combinatorial libraries. D. G. Sprous, R. D. Clark, J. M. Leonard, T. W.
Heritage

3:00 - 40. Virtual high throughput screening using LigandFit as an accurate
and very fast tool for docking, scoring, and ranking M. Lim-Wilby, J. Jiang,
M. Waldman, C. M. Venkatachalam

3:30 - 41. EasyDock: a new docking program for high-throughput screening and
binding-mode search. N. P. Todorov, R. L. Mancera, P. Kallblad, P. Monthoux

4:00 - 42. Glide: a new paradigm for rapid, accurate docking and scoring in
database screening T. A. Halgren, R. B. Murphy, J. Banks, D. Mainz, J.
Klicic, J. K. Perry, R. A. Friesner

4:30 - 43. RACHEL: A new tool for structure-based lead optimization. C. M.
W. Ho

5:00 - 44. HostDesigner: a program for the de novo structure-based design of
molecular receptors with binding sites that complement metal ion guests. T.
K. Firman, B. P. Hay

Section B
Electronic Notebooks and Related Systems for Knowledge Management in R&D -
State of the Technology

R. Lysakowski Jr., Organizer

1:00 - 45. Collaborative eR&D - what is it and how do electronic notebooks
fit into it ? R. Lysakowski Jr.

1:30 - 46. Components of Research Laboratory Notebooks Policy. S. C. Diaz

2:00 - 47. An E-Notebook success story, a roadmap for future trips C. J.
Ruggles, J. Rizzi, J. Manrique

2:30 - 48. LabBook incorporated's eLabBook knowledge management solution. T.
Tom Zupancic

3:00 - 49. Roundtable discussion focused on implementation successes and
issues for collaborative electronic notebooks and collaborative eR&D
environments. R. Lysakowski Jr.

3:30 - Intermission. 

4:00 - 50. CINF Division Business Meeting. A. Berks

4:30 - 51. Open Meeting: Committees on Publications and on Chemical
Abstracts Service. R. J. Massie, R. D. Bovenschulte

MONDAY EVENING

Sci-Mix

R. W. Snyder, Organizer

8:00 PM - 10:00 PM

52. Development of a polymer property database from traditional print
products. M. Johnson, D. Henderson

53. Teaching and learning of strucural organic chemistry with
nomenclature/structure software. B. Ramsay, A. J. Williams, A. Erin, R.
Martin

54. Homogenizing analytical data from multiple vendors into a unified
workspace. A. J. Williams

55. Aventis Competitor Tracking Database. C. Rudolph, H. Heitsch, R.
Munoz-Sanz

56. Knowledge management in the spectral laboratory. M. Scandone, G. M.
Banik

57. Molecular docking for generating peptides inhibitors for thrombin. C. C.
Clement, J. Gingold, M. Philipp

58. Visualization of results in markush structure database searches. A. H.
Berks

TUESDAY MORNING

Skolnik Award Symposium: Searching and Indexing of Chemical Patents -
Yesterday, Today, & Tomorrow

G. Cross, Organizer
P. Norton, Presiding

9:00 - Introductory Remarks. 

9:05 - 59. Digging Deeper: from holes in cards to whole structures -
indexing chemistry at Derwent. P. Norton

9:35 - 60. Polymer searching: a capability in progress. S. M. Kaback

10:05 - 61. Polymer indexing by IFI - past, present, and future H. M.
Allcock, D. Slaughter

10:35 - 62. Broadening horizons, sharpening the focus: The challenges of
searching multiple datasets to obtain focused recall R. W. Neale, S.
Hajkowski, L. Clark, G. Cross

TUESDAY AFTERNOON

Skolnik Award Symposium: Searching and Indexing of Chemical Patents -
Yesterday, Today, & Tomorrow

G. Cross, Organizer
P. Norton, Presiding

2:00 - Introductory Remarks. 

2:05 - 63. Chemical patent indexing and Gresham's Law. E. S. Simmons

2:35 - 64. Chemical structures and reactions in CAS databases - searching
for prior art. M. J. Toussant

3:05 - 65. Biotechnology patent searching: past, present and future S.
Burcham

3:35 - 66. Back for the future: making coding cool. G. Cross, K. Hancox

4:05 - Concluding Remarks. 

WEDNESDAY MORNING

Section A
Combinatorial Chemistry Informatics

P. Kocis, Organizer
D. A. Evans, Organizer, Presiding

9:00 - 67. Developing HT Information Systems, a modular design S. Coles

9:30 - 68. Automating Library Design. M. J. Duffield, K. Daniels

10:00 - 69. On a new model for cheminformatics: Learning the classes of
compounds. D. Korkin

10:30 - 70. Choosing the proper grid resolution for cell-based diversity
estimation. D. N. Rassokhin, D. K. Agrafiotis

11:00 - 71. Quantification of drug-likeness and similarity for combinatorial
follow-on libraries. M. J. Rice, R. T. Weekley, P. A. Sprengeler

11:30 - 72. Predicting generic methods and retention times for
high-throughput chromatography. D. Jouravleva, S. Macdonald, M. McBrien, E.
Kolovanov

Section B
Scientific Communications Today: Chemistry and Copyrights

J. Rumble Jr., Organizer

9:00 - 73. Copyright and the EU Database Directive: Issues for chemistry. J.
R. Rumble Jr.

9:30 - 74. Pressures on the public domain in scientific data and
information. P. F. Uhlir

10:00 - 75. IPR and modern scientific society publishing. E. S. Slater

10:30 - 76. Copyright and the information industry. D. Duncan

11:00 - 77. Database protection and academic research. H. J. Onsrud

11:30 - 78. An academic chemist looks at copyright. S. S. Zimmerman

WEDNESDAY AFTERNOON

Section A
Combinatorial Chemistry Informatics

D. A. Evans, Organizer
P. Kocis, Organizer, Presiding

2:00 - 79. Integration of Combinatorial Chemistry Analyses with Other
Relevant Information. J. Saffer

2:30 - 80. Barriers to effective integration in chemical experiment
management software. J. C. Phelan

3:00 - 81. Application of statistical design tools for improved efficiency
in chemistry development for high-throughput parallel synthesis. J. E.
Patterson, R. Nicewonger

3:30 - 82. Library design using multi-dimensional SAR analysis:
Incorporating structure-based predictions. C. Sage, K. Holme, M. Sud

4:00 - 83. Use of recursive partitioning/simulated annealing (RP/SA) for
mining combinatorial libraries. P. Blower, P. Kocis

4:30 - 84. NMR Prediction Software and Applications to the Screening of
Combinatorial Libraries. A. J. Williams, S. Golotvin

Section B
Data Warehousing

P. Caduff, Organizer

2:00 - 85. Computational proteomics: Genome-scale analysis of protein
structure, function, & evolution M. Gerstein, P. Harrison, J. Qian, R.
Jansen, V. Alexandrov, P. Bertone, R. Das, D. Greenbaum, W. Krebs, Y. Liu,
H. Hegyi, N. Echols, J. Lin, C. Wilson, A. Drawid, Z. Zhang, Y. Kluger, N.
Lan, N. Luscombe, S. Balasubramanian

2:30 - 86. Federated databases: The next level. P. M. Smith

3:00 - 87. Practical meta data solutions for the large data warehouse. T.
Gransee, P. Vosters, R. Duncan

3:30 - 88. So you have a data warehouse - Now What? W. Langton, R.
Durvasula, J. Pitney

4:00 - 89. Using OLAP and data mining technologies for trending, knowledge
discovery, and collaborative commerce J. Griffin

4:30 - Panel Discussion. 

THURSDAY MORNING

Section A
Managing Genomic Information

R. V. Buckley, Organizer

9:00 - Introductory Remarks. 

9:05 - 90. Challenges of information provision in a dynamic genomic
landscape. R. V. Buckley, G. Stokes

9:35 - 91. Integration of genomic, biological, and chemical data in drug
discovery T. Laz

10:05 - 92. Genomics gorilla....handling sequence overload D. B. French, D.
B. Sidhu, E. M. Shanbrom

10:35 - 93. Managing and providing biosequence information in the STN host
environment. I. Schindler, R. Stuike-Prill

11:05 - 94. Multiscale hierarchical classifications of genes for genomics
HTS analysis. C. Yang, L. Yu

11:35 - 95. Management, integration and cross-referencing of genomic
information A. Caruso

12:05 - Concluding Remarks. 

Section B
Careers in Chemical Information

P. Barnett, Organizer

9:00 - 96. Life after the lab (or how to never leave university). P. E.
Meindl

9:30 - 97. What to expect in a small corporate R&D library. S. C. Boito

10:00 - 98. Chemical information careers in the government. J. R. Rumble Jr.

10:30 - 99. Searching Patents: Background, careers and the future R.
Kaminecki

11:00 - 100. Creating content and selling it: a career in publishing. K.
Kurz

11:30 - 101. Some novel perspectives with a computational chemistry degree.
J. L. Nauss

THURSDAY AFTERNOON

Use of Chemical Information

R. W. Snyder, Organizer

1:00 - 102. Teaching and learning of strucural organic chemistry with
nomenclature/structure software. B. Ramsay, A. J. Williams, A. Erin, R.
Martin

1:30 - 103. Application integration: Providing coherent drug discovery
solutions. M. Miller, M. Sud

2:00 - 104. The APRILSTM (Automated Plate Re-Mapping and Integrated Library
Services) System: Using Open Source Tools to Solve Thorny Informatics
Problems Inexpensively. M. R. Frierson III, B. Lou, S. Beltz

2:30 - 105. Homogenizing analytical data from multiple vendors into a
unified workspace. A. J. Williams

3:00 - 106. Effective chemical information. J. M. Goodman

3:30 - 107. Snapshot of content, retrieval, and quality of some chemical
information systems D. Rehm

4:00 - 108. Battling the data avalanche - a chemical data management
solution for the smallcap company. K. K. Turnbull

4:30 - 109. Command and control of the drug discovery factory: Putting
chemists in the driver's seat. D. Hadfield

------------------------------------- 

Robert W. Snyder, Ph.D. 
Director Database Marketing 
MDL Information Systems

email:      [email-masked] 
telephone:  +1-510-357-2222,  ext. 1162
cell phone: +1-510-816-5112
text msg:   [email-masked]

Never stop searching.