Technical Session Program
218th American Chemical Society National Meeting
August 22-26, 1999, New Orleans, LA

8:30-Introductory Remarks
8:40-1. Chemistry first - Accord solutions to non-trivial enumeration problems. K. A. Harrington, J. Hayward
9:20-2. Where are the GaPs? A rational approach to monomer selection. D. B. Judd, A. Good, M. M. Hann, D. V. S. Green, A. R. Leach
10:00-3. Reagent Selector: a decision support approach to reagent library design. D. R. Henry, A. J. Gushurst, M. Bronzetti, D. Pirkle, R. Coad, R. Winter, A. Nguyen, C. Nguyen, T. E. Moock, A. G. Özkabak, J. A. Turner
10:40-4. Virtual Optimization of Chemical Libraries using Genetic Algorithm. M. Hann, A. Feriani, A. Leach, A. Pozzan
11:20-5. Use of Markush Structure Analysis Techniques for Rapid Processing of Large Combinatorial Libraries. R. D. Brown, G. M. Downs, J. M. Barnard

1:30-Introductory Remarks
1:40-6. Penalty-biased diversity. Design of diverse, drug-like libraries. M. Waldman, M. Hassan
2:20-7. Lead-Hopping and Library-Hopping by Topomer Shape Similarity Searching of Vast Virtual Libraries. R. D. Cramer, K. Andrews-Cramer
3:00-8. Creating maximal diversity in a HTS screening library: a statistical approach. J. T. Pedersen, A. M. M. Joergensen, P. F. Nielsen
3:40-9. A simple method to simultaneously increase diversity and favorably enrich the content of chemical libraries. H. O. Villar, S. L. Dixon, R. T. Koehler
4:20-10. Integrated Informatics for Library Design and Analysis. T. Mitchell

8:25-Introductory Remarks
8:30-11. The new chemical information environment. H. F. Boyle, S. A. Barclay
9:00-12. Linking between content providers: the ISI experience. C. Leonard
9:30-13. Creating and maintaining dynamic links between database citations and their corresponding fulltext files. M. Tibbetts
10:00-14. LitLink: dynamic linking of the primary and secondary literature. S. Young
10:30-15. Integrating primary and secondary literature - patents versus journals. B. F. Corish, J. Clovis
11:00-16. Authors' e-mail address and URL be added to Chemical Abstracts . S-K. Lin

Section B
Combinatorial Chemical Information (Cosponsored with COMP) 3
Cosponsored with Division of Computers In Chemistry
Convention Center, Room 217
T. Wright, Presiding
R. Snyder, Organizer

8:30-Introductory Remarks
8:40-17. Novel methods for assessing and comparing the diversities of chemical libraries. R. S. Pearlman, X. C. Wang, Y. Su, M. Green
9:20-18. Combinatorial library design and diversity analysis. Y. Su, M. Green, X. C. Wang
10:00-19. Integrated structural, synthetic, and analytical combichem informatics. D. Chapman
10:40-20. SLIMS - A web-based solution for sample, structure and spectral management. A. Karezin, V. Kulkov, A. J. Williams
11:20-21. Combinatorial Chemistry: integration with the research environment. M. Bronzetti, R. Banga, C. H. Bennett, L. Davies, D. A. Evans, A. P. Lemon, G. I. Matzaras, S. M. Welford

Section A
Alternative Careers in Chemistry (Cosponsored with YCC)
Cosponsored with Younger Chemists Committee
Convention Center, Room 220
A. Twiss-Brooks, Organizer, Presiding

1:00-Introductory Remarks
1:05-22. Employment and marketability: ACS Career Services and you. J. A. Parr
1:35-23. Strategic partnering for knowledge management. S. P. Cristina
2:05-24. The study of applied organic chemistry in graduate school and at a remote university. F. S. Schultz
2:35-25. Managing dynamic chemical information environments in industry. K. P. Schreiber
3:05-26. Look! Up in the sky! It's a chemist! It's a librarian! It's both! F. B. Culp
3:35-27. From laboratory to law office: a career as a patent attorney. A. Varmas
4:05-Division Business Meeting
4:20-Intermission
4:30-Open Meeting: Committees on Committees on Publications and on Chemical Abstracts Service

Section B
Combinatorial Chemical Information (Cosponsored with COMP) 4
Cosponsored with Division of Computers In Chemistry
Convention Center, Room 217
R. Delmendo, Presiding
R. Snyder, Organizer

1:30-Introductory Remarks
1:40-28. Automated laboratories for high-density microplate screening: Merging novel and traditional technologies. F. E. Leichtfried
2:20-29. Application of Version Spaces to the Analysis of High-Volume Structure-Activity Relationships. C. J. Blankley, G. S. Cowan
3:00-30. High throughput screening software tools for analytical spectroscopy. A. J. Williams
3:40-31. Managing Combinatorial Data in Excel. M. Swartz, H. Helson
4:20-32. Intelligent data visualization for large sets of chemical structures and property data. G. J. Myatt

7:00-9:00
33.- A water-quality information system for the Lower Mississippi River. W. J. George, J. E. Bollinger, B. Belkhouche
34.- Generation of VRML for use in 3D chemical structure display on the Internet. M. He, J. Zhou
35.- Recent advancements in the development of SENECA, a computer program for Computer Assisted Structure Elucidation based on a stochastic algorithm. C. Steinbeck
36.- Implementation of Chinese drug database searching system. J. Zhou, M. He
37.- Modular chemical descriptor language (MCDL) and unique structure representation. A. A. Gakh, A. C. Buchanan, III, M. N. Burnett
38.- Bioinformatics in the CAS databases. A. Mohindru, E. M. Hedrick, L. W. Collins
39.- ChemIDplusŽ: an experimental public chemical information and structure search system. G. F. Hazard, V. W. Hudson, P. M. Liwanag
55.-See subsequent listing.
76.-See subsequent listing.
75.-See subsequent listing.
73.-See subsequent listing.
81.-See subsequent listing.

Convention Center, Room 220
S. Kaback, Organizer, Presiding

8:45-Introductory Remarks
8:50-40. Award Address. A 40-Year Countdown to the Millennium. S. M. Kaback
9:30-41. Chemical Registries - in the fourth Decade of Service. R. E. Buntrock
10:00-42. Markush Structure Searching Over the Years. E. S. Simmons
10:30-43. A history of cross-file and multi-file searching of online patent databases. N. E. Lambert
11:00-44. End-user searching - the roads we've travelled and where we're headed now. P. L. Dedert

The Changing Chemical Information Scene: Keeping and Nurturing the Baby as the Bathwater Rushes By
Skolnik Award Symposium, Session 2

Convention Center, Room 220
S. M. Kaback, Organizer, Presiding

2:00-Introductory Remarks
2:05-45. Exxon's Database for Organizing and Analyzing Patent Records. S. S. Unger
2:35-46. The CAS database: Growing with the chemical sciences and electronic information technology. M. J. Toussant, D. W. Weisgerber
3:05-47. Re-inventing the Derwent Abstract. T. Miller
3:35-Intermission
3:45-48. Teaching computers to index. D. K. Slaughter, H. M. Allcock
4:15-49. An economic analysis of trends in the chemical information sector. R. J. Massie

Recent Developments in Markush and Patent Searching
Convention Center, Room 220
A. Trippe, Organizer, Presiding

8:25-Introductory Remarks
8:30-50. Searching Markush Structures in the MARPAT Database. G. K. Ostrum
9:00-51. MMS, the Markush structure file for the chemical patents community. P. Borne, M. P. O'Hara
9:30-52. Markush patents at the start of the 21st Century - doing it the Derwent way. G. Cross, P. Sayer, T. J. Miller
10:00-53. Color coding system for simplifying IFI chemical fragmentation code searching. A. J. Trippe
10:30-54. Finding Markush structures using IFI fragmentation. D. K. Slaughter, H. M. Allcock
11:00-55. Patents in Combinatorial Chemistry. A. H. Berks

Section A
Management of Reaction Information for the Synthetic Chemist
Convention Center, Room 220
G. Grethe, Organizer, Presiding

1:25-Introductory Remarks
1:30-56. Reaction information for the practicing synthetic chemist: data, problems and solutions . G. Grethe
2:00-57. Tracking reaction pathways in the published chemical literature. A. J. Lawson
2:30-58. Insight, access and content - schemes for making the most of reaction-based chemical information. K. A. Harrington, J. Hayward
3:00-59. Integrated Protocol Management in Combinatorial Synthesis. J. C. Phelan
3:30-60. Finding the winning reactions in reaction databases. R. L. Swann
4:00-61. The distribution of synthetic techniques in the chemistry literature. M. Clark
4:30-62. Synthetic information in patents - an underused resource. T. J. Miller, G. Cross, P. Sayer, D. G. Penn

Section B
Numeric Chemical Information
Convention Center, Room 216
S. Heller, Organizer, Presiding

1:30-Introductory Remarks
1:35-63. Uniformity and the New Protein Data Bank. G. L. Gilliland, P. Fagan, J. Westbrook, H. Berman, P. Bourne, P. Arzberger
2:05-64. Evaluation of the NIST/EPA/NIH Mass Spectral Library. S. E. Stein, P. Ausloos, C. L. Clifton, J. K. Klassen, S. G. Lias, D. Zhu, V. Zaikin, D. V. Tchekhovskoi, O. D. Sparkman, A. I. Mikaya
2:35-65. Web-Based Access to Structure Based Prediction and Databases for Spectroscopy and Physical Propereties . V. Kulkov, A. J. Williams
3:05-66. Generating numeric chemical information from chemical structures during chemical registration. P. McHale, C. S. McKenna
3:35-67. Numerical Data In the Beilstein File under CrossFire. H. Nguyen, A. J. Lawson, G. Ilchmann
4:05-68. Dimensionality and classification considerations in pattern recognition: demonstration of a novel efficient procedure. N. J. Santora

Web-Based Deployment of Info Management Tools
Convention Center, Room 220
O. Guner, Organizer, Presiding

8:30-Introductory Remarks
8:35-69. Cheminformatics and the Internet. O. F. Güner, O. Casher, A. V. Shah, C. Hempill
9:05-70. Web-based technology for cheminformatics. J. R. McDaniel
9:25-71. The intranet at the interface between computational and synthetic chemistry. H. van Vlijmen, P. C. Huang, M. Nolte, J. Singh
9:55-72. Searching NMR databases and predicting NMR spectra over the Web. V. Kulkov, A. Williams
10:25-73. A Web-Based Engineering Chemistry Database 1. W. Zhang, X-L. Fang, H. Wen, Z-H. Xu
10:55-74. The versatility of a web-based spent nuclear fuel database. L. R. Canas

General Papers
Convention Center, Room 220
A. Berks, Organizer, Presiding