G. Grethe, Program Chair,
C. E. Gragg, Program Committee Chair
C. A. Duane, Chair
OTHER SYMPOSIA OF INTEREST:
Merging of Solid-Phase Organic Synthesis and Molecular Diversity for the Generation of Combinatorial Libraries ORGN Tues. AM Section B
Merging of Solid-Phase Organic Synthesis and Molecular Diversity for the Generation of Combinatorial Libraries ORGN Wed. AM Section A
Check Technical Program schedule at ACSWeb
Welcome Reception Sun. 6:00 PM (Sponsored by Questel Orbit)
Divisional Luncheon Tues. 12 noon
More information on CINF non-technical activities
Section A
Clustering and Similarity Searching Techniques for Studying Molecular Diversity (Part 1) Cosponsored with Division of Computers In Chemistry
W.A. Warr, S. D. Kahn, W. Fisanick G. Grethe, Organizers
W.A. Warr, Presiding
8:25 Introductory Remarks
8:30 1. Rapid diversity analysis in combinatorial libraries using Markush structure techniques. J. M. Barnard , M. Downs, P. Willett, S. M. Tyrrell, D. B. Turner
9:00 2. A comparison of dissimilarity methodologies in constructing representative compound libraries. S. Lajiness
9:30 3. The well tailored library: Beyond mere diversity . E. J. Martin, R. E. Critchlow
10:00 4. The dimensions of chemical similarity space. R. W. Spencer
10:30 5. Validating metrics and methods for selecting diverse chemical subsets. R. D. Clark, R. D. Cramer, J. T. Swanson
11:00 6. A rigorous evaluation of the neighborhood properties of diversity metrics. J. B. Kinney, C. J. Eyermann
11:30 7. Modal fingerprints and topological diversity. C. J. Blankley
Section A
Clustering and Similarity Searching Techniques for Studying Molecular Diversity (Part 2) Cosponsored with Division of Computers In Chemistry
W.A. Warr, S. D. Kahn, W. Fisanick G. Grethe, Organizers
W.A. Warr, Presiding
2:00 8. Designing combinatorial libraries using automated docking methods. M. Bures
2:30 9. 2D versus 3D similarity: Use of molecular shape-based 3D searching techniques for identifying novel compounds. O. F. Guner, M. Hahn, H. Li, M. Hassan
3:00 10. Designing pharmacophorically diverse libraries. S. D. Pickett
3:00 11. Diversity selection of reagents for combinatorial chemistry by a 3D docking approach. H. Briem
4:00 12. Asymmetric similarity and molecular diversity. G. M. Maggiora, T. R. Hagadone, M. S. Lajiness, J. Mestres
4:30 13. Fast ligand docking into receptor cavities. Nayeem, J. Leonard, T. Hurst
Pharmacophore Identification (Cosponsored with Division of Computers in Chemistry)
MONDAY MORNING
Section A
Clustering and Similarity Searching Techniques for Studying Molecular Diversity (Part 3) Cosponsored with Division of Computers in Chemistry
W. A. Warr, W. Fisanick, S. D. Kahn, G. Grethe, Organizers
W. A. Warr, Presiding
9:00 14. Reduced dimensional representations of molecules and molecular similarity. W. G. Richards, D. D. Robinson
9:30 15. Simulated Annealing Guided Evaluation (SAGE) of diversity: A novel computational tool for diverse chemical library design and database mining. A. Tropsha, W. Zheng, S. J. Cho, C. L. Waller
10:00 16. Stochastic algorithms for exploring molecular diversity. D. K. Agrafiotis, E. P. Jaeger
10:30 17. The use of subtemplates and supertemplates in drug discovery. C. J. Eyermann, J. M. Geremia
11:00 18. Diversity measures and their integration with company databases. C. Edge, D. G. Jones, S. H. Calvert
11:30 19. HQSAR - A highly predictive QSAR technique based on molecular holograms. T. Hurst, T. Heritage
MONDAY AFTERNOON
Section A
Information Sources for HIV/AIDS Research
R. Bates, Organizer, Presiding
1:10 Introductory Remarks
1:15 20. The untidy collection of information by a journalist . R. M. Baum
1:45 21. HIV/AIDS information: Meeting diverse needs in a university scientific research library. M. D. O'Rourke
2:15 22. Trends in patent information on HIV/AIDS. A. H. Berks
2:45 23. Computerized HIV and OI's information database systems. M. E. Nasr
3:15 24. HIV chemical information: Therapeutic agents, targets, and active sites. C. E. Gragg
3:45 25. AIDS information: An FDA perspective. N. R. Schmuff
4:15 Intermission
4:30 Open Meeting: Joint Board/Council Meeting on Chemical Abstracts
MONDAY EVENING
Sci-Mix
G. Grethe, Organizer
C.E. Gragg, Presiding
8:00--10:30
26. Making available chemicals available. P. J. McHale. R. Franke, G. Marquart, R. Coad, B. Host
27. CHEMCATS: Commercially available chemicals from CAS. R. J. Schenck
28. Competitive intelligence value of patents vs. other literature sources for drug compounds H. Berks.
TUESDAY MORNING
Section A
Pesticide Information Resources - Governmental Cosponsored with Division of Agrochemicals
P. A. Thomson, J. J. Jenkins, Organizers
P. A. Thomson, Presiding
8:45 Introductory Remarks
9:00 29. Online pesticide resources at the toxicology and environmental health information program. G. F. Hazard, V. W. Hudson
9:30 30. National pesticide telecommunications network (NPTN). T. L. Miller , J. J. Jenkins, S. L. Wagner
10:00 31. USDA pesticide use information. V. B. Johnson
10:30 32. The exposure models library: A selection of fate, transport, and ecological models for exposure assessments. P. L. Zubkoff ,L. A. Burns, R. Walentowicz
11:00 33. Estimating fate and effects with the aquatic ecosystems model, AQUATOX. R. A. Park, J. S. Clough, M. C. Wellman, D. A. Mauriello
11:30 Open meeting: ACS Joint Board/ Committee on Copyrights
TUESDAY MORNING
Section B
Poster Session: Academic Chemistry Libraries - Services, Collections, and Instruction
G. Baysinger, Organizer, Presiding
9:00--12:00
34. The Clearinghouse for Chemical Information Instructional Materials (CCIIM). G. Wiggins
35. Designing a Web page for frequently asked reference questions. A. D. Bolek
36. Searching databases to support collection development work: Tips and techniques. G. Baysinger
37. Integration of active learning in the chemical information classroom. N.J. Butkovich
38. The chemical information instructor. A. N. Somerville
39. Redefining information access: Toward a new topology of scientific and technical information. D. A. D. Bedford, J. Kwan, W. P. Weber, C. Bedford
40. An American chemistry librarian becomes an Eastender. C. Carr
41. From 300 baud to STN Easy: Familiarizing chemistry students with on-line literature searching from 1980 to 1996 at a Canadian undergraduate university. B. M. Lynch
42. Academic libraries in transition. S. Redalje
43. Crossfire comes to Duke. K. Porter
44. Making do: Creating documentation with common tools. A. Twiss-Brooks
TUESDAY AFTERNOON
Section A
Pesticide Information Resources - Academic Cosponsored with Division of Agrochemicals
P. A. Thomson, J. J. Jenkins, Organizers
D. Saari, Presiding
2:00 45. EXTOXNET: An internet pesticide information resource for non-specialists. A. Kamrin, A. Craigmill, T. L. Miller, J. J. Jenkins, D. Rutz
2:30 46. Team building on the Web: An overview of coupling cost-benefit and environmental risk assessment models. F. R. Hall
3:00 47. Flow of information in and out of a university pesticide information center. S. D. Merrigan, P. B. Baker
3:30 48. The National Pesticide Information Retrieval System. V. J. Cassens, E. M. Luke, P. J. Hoover
4:00 49. Using data from the National Pesticide Information Retrieval System (NPIRS) to assist in pesticide research. S. E. Branchick, C. A. Duane, V. J. Cassens
WEDNESDAY MORNING
Section A
Management of Spectroscopic Information
G. Grethe, Organizer, Presiding
8:25 Introductory Remarks
8:30 50. A comprehensive software system for managing NMR data. V. L. Shilay, D. F. Mitushev, A. A. Petrauskas
9:00 51. Spectrum prediction in C-13 NMR spectroscopy: The importance of stereochemical information. W. Robien
9:30 52. A 3D approach to structure-infrared spectra simulation and analysis. J. Gasteiger, P. Selzer, L. Steinhauer, V. Steinhauer
10:00 53. Mass spectra interpretation by chemometric methods to support systematic structure elucidation. K. Varmuza
10:30 54. Analytical information requirements in combinatorial chemistry. W. L. Fitch
11:00 55. Combinatorial chemistry - A new challenge for the spectroscopic laboratory. R. Neudert
General Papers
C. E. Gragg, Presiding
11:30 56. Achieving database quality - With special emphasis on the delivery of chemical information. D. M. Blakeslee, J. R. Rumble
11:50 57. Data mining for lead identification and explosion. S. Ash, S. Gothe
12:10 58. Combinatorial chemistry - its structure, relationships, performance and outlook. W. G. Wilcove
Pesticide Information Resources - State, Regional, and International (Cosponsored with Division of Agrochemicals)
Check Technical Program schedule at ACSWeb
WEDNESDAY AFTERNOON
Section A
Information Needs for Planning and Synthesis of Combinatorial Librariesa
G. Grethe, S. D. Kahn, W. A. Warr, W. Fisanick, Organizers
G. Grethe, Presiding
1:25 Introductory Remarks
1:30 59. Combinatorial synthetic design. P. A. Bartlett, M. A. Marx, A-L. Grillot, S. J. Gillett, M. R. Spaller, E. D. Turtle
2:00 60. Information requirements for planning a compound library. G. Grethe, M. Bronzetti
2:30 61. Mining a reaction database to support combinatorial synthesis. G. J. Myatt, P. E. Blower, M. Petras
3:00 62. Information management for automated parallel synthesis. D. G. Nickell, S. H. DeWitt, E. M. Hogan
3:30 63. Data management for combinatorial technologies at Selectide/HMR Inc. R. F. D. Stansfield, J. D. Heddles, C. V. Summers, K. F. Wertman
4:00 64. Reaction-centered informatics for combinatorial chemistry. D. Chapman
4:30 65. Searching for patents in Derwent's World Patents Index on combinatorial chemistry processes and products. D. W. Walter
Pesticide Information Resources - General (Cosponsored with Division of Agrochemicals)
Check Technical Program schedule at ACSWeb
THURSDAY MORNING
Section A
Database Mining and Data Visualization
G. Grethe, S. D. Kahn, W. A. Warr, W. Fisanick, Organizers
S. D. Kahn, Presiding
8:55 Introductory Remarks
9:00 66. Experience with ChemSpace (TM): Finding one compound among a billion. R. D. Cramer, D. E. Patterson, R. C. Glen, A. M. Ferguson, M. Lawless, P. Hecht
9:30 67. New leads by selective screening of compounds from large databases. A. Gobbi, D. Poppinger, B. Rohde
10:00 68. SCAM: Statistical Classification of Activities of Molecules using recursive partitioning. A. Rusinko, M. W. Farmen, C. G. Lambert, S. S. Young
10:30 69. Data mining using probabilistic structure analysis. J. A. Morrell
11:00 70. Experimental techniques for the datamining of CAS data for substance-use relationships. W. Fisanick, T. E. Bangert
11:30 71. MineSet: An interactive data analysis and exploration toolset. M. Schkolnick
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