221st National Meeting, San Diego, CA
April 1-5, 2001

Robert Snyder, Program Chair

SUNDAY MORNING

Web-Based Information Sources I
Hyatt Regency, Regency C

R. W. Snyder and J. C. Holt, Organizer

8:30 — 1. Keynote Address: Chemical information and the Web: Past, present, and future S. R. Heller

9:00 — 2. Universal approach to Web-based chemistry using XML and CML. P. Murray-Rust, H. S. Rzepa, M. Wright

9:30 — 3. ChemGuide and PublishersGuide: A novel portal concept. R. Deplanque, J. T. Bohlen, M. Langner

10:00 — 4. From custom R&D web implementations to fully operational e-commerce sites: Technology and examples. S. Ash, J. Bandy

10:30 — 5. Traditional online services vs. the web: Do you get what you pay for? R. A. Wolff, E. Shanbrom

11:00 — 6. NIST computational chemistry comparison and benchmark database. R. D. Johnson III

Electronic Chemistry Publishing
Hyatt Regency, Regency C

Cosponsored with Chemical Structure Association
S. Lin and P. F. Rusch, Organizer

1:30 — 7. Chemistry preprint server: A revolution in chemistry communication. J. R. Weeks, B. A. Vickery

2:00 — 8. Electronic journals from the Royal Society of Chemistry. J. S. Humphrey, R. Parker

2:30 — 9. Electronic chemistry conferences: Seven years of CONFCHEM. S. E. Van Bramer, D. Rosenthal, B. Tissue

3:00 — 10. Electronic chemistry publishing: A librarian's perspective. D. L. Roth, K. Douglas

3:30 — 11. Integrated web publications for crystallography. B. McMahon

Web-Based Information Sources II
Hyatt Regency, Regency D

R. W. Snyder and J. C. Holt, Organizer

1:00 — 12. SPARK: A tool for discovering structure-property-activity relationship knowledge. Y. Martin, J. Delazzer, E. Danaher

1:30 — 13. Text and (con)text in molecular visualization. F. T. Marchese

2:00 — 14. Dymond linking: Point-and-click structure and reaction searching. A. Lawson, C. Leonard

2:30 — 15. MapMaker: A tool for product-based library optimization. J. I. Manchester, R. A. Czerminski, J. Patterson, D. S. Hartsough

3:00 — 16. Web tools for library design. M. Bradley

3:30 — 17. Web-based tools for compound selection, library design, and compound acquisition A. R. Leach

Electronic Chemistry Publishing
Hyatt Regency, Regency C

S. Lin and P. F. Rusch, Organizer

9:00 — 18. Future of electronic chemistry publication. S. M. Bachrach

9:30 — 19. Science of synthesis: Transformation of a classical tertiary reference work for synthetic chemistry into a comprehensive electronic source of evaluated information. G. F. Herrmann

10:00 — 20. Stanford University’s HighWire Press: Continuing to raise the bar in electronic journal publishing. V. Reich, G. A. Baysinger

10:30 — 21. Supplementing full text journals with factual databases. J. Rumble Jr., A. Y. Lee, D. Blakeslee, S. Young

11:00 — 22. Electronic chemistry publication in China. W. Zhao, R. Xu, S. Lin

Biotechnology And Pharmaceutical Patents

Cosponsored with Biotechnology Secretariat

MONDAY AFTERNOON

Electronic Chemistry Publishing
Hyatt Regency, Regency C

S. Lin and P. F. Rusch, Organizer

1:30 — 23. Electronic conference on synthetic organic chemistry. S. Lin, A. Gutnov, S. Lin, C. D. Nager

2:00 — 24. Hunting for free chemical journal articles on the World Wide Web. S. Yu

2:30 — 25. Ullmann's Encyclopedia of Industrial Chemistry: >From print to electronic. A. Eckerle

CANCELLED 4:00 — 26. Division Business Meeting.

4:30 — 27. Open Meeting: Committees on Publications and on Chemical Abstracts Service. - Abstract Text not Available R. W. Snyder

Pharma Informatics: Integration Of Bioinformatics And Cheminformatics

Cosponsored with Biotechnology Secretariat

MONDAY EVENING

Sci-Mix
Convention Center, Sails Pavilion

R. W. Snyder, Organizer

9:00 - 11:00

28. Artificial neural network model of MDCK cell permeability. B. Steere, R. Fraczkiewicz, L. Takahashi, L. Salphati, M. B. Bolger

29. Application of the electron-conformational method of pharmacophore identification and bioactivity prediction to group I metabotropic glutamate receptors. E. Rosines, I. B. Bersuker, J. E. Boggs

30. Bringing decision-making computational chemistry tools to the combinatorial chemist's desktop. M. R. Frierson III, M. R. Frierson

31. CoMFA and CoMSIA 3-D QSAR studies of epidermal growth factor receptor tyrosine kinase inhibitors. J. K. Buolamwini, H. Assefa

32. Online journal Molecules: Five years experience. S. Lin, D. J. McPhee

33. Pharmacophore models for identification of environmental estrogens. Q. Xie, W. Tong, H. Fang, H. Hong, R. Perkins, D. M. Sheehan

Technical Intelligence
Hyatt Regency, Regency C

Cosponsored with Division of Chemistry and the Law, and Division of Industrial and Engineering Chemistry

T. Trippe, Organizer

8:30 — 34. New technologies supporting technical intelligence. A. J. Trippe

9:15 — 35. Role of technical intellligence in research selection and assessment: A study of twenty chemical firms. M. E. Rerek

10:00 — 36. Coaching, mentoring, consulting roles in technical intelligence S. P. Cristina

10:45 — 37. Market strategy using patent data analysis. M. D. Bauer

Advances in 3D Searching and Pharmacophores: Applications
Hyatt Regency, Regency D

Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry
O. F. Güner, Organizer

8:30 — 38. Development and application of pharmacophore model of BK openers and blockers. K. H. Kim

9:00 — 39. Combiphores: Combining ligand-based and structure-based pharmacophores. R. Griffith, J. B. Bremner, P. A. Keller

9:30 — 40. Pharmacophore modeling investigation of all-trans retinoic acid inhibitors. O. O. Clement, V. C. O. Njar

10:00 — 41. Pharmacophore-based molecular docking. D. Joseph-McCarthy, B. E. Thomas III, J. C. Alvarez

10:30 — 42. Using molecular dynamics to explain and predict the differences in affinities of two series of radiometal-cyclized hormone analogs. A. L. Perryman, T. P. Quinn

11:00 — 43. Multiple binding modes in CoMFA. S. Balaz, V. Lukacova

11:30 — 44. Design and synthesis of novel non stroidal anti-inflammatory drug of high selectivity to human cyclooxygenase-2 on the basis of QSAR studies. T. M. El-Gogary, Y. Sherif, G. Dahab, M. Attia, M. Kabil

Technical Intelligence
Hyatt Regency, Regency C

T. Trippe, Organizer

2:00 — 45. Application of benchmarking, gap, and technology analysis M. M. Coburn, M. M. Matteo, D. J. Greenwood

2:45 — 46. Do patent models reveal technological capabilities? J. Klavans

3:30 — 47. Patent analysis as science and art: Why you should hire a consultant to help with your patent analysis. M. E. Mogee, A. Breitzman

4:15 — 48. Identifying undervalued companies via patent analysis as a means of highlighting merger/acquisition targets. A. F. Breitzman Sr., P. Thomas

Advances in 3D Searching and Pharmacophores: Novel Approaches
Hyatt Regency, Regency D

O. F. Güner, Organizer

1:30 — 49. Identification of molecular reactive sites with an interactive volume rendering tool. P. J. MacDougall, C. E. Henze

2:00 — 50. Shape and feature based approach to virtual library and database screening. S. Putta, C. Lemmen, J. Greene, P. Beroza

2:30 — 51. Modeling of ion complexation and extraction using substructural molecular fragments method. A. Varnek, G. Wipff, V. Soloviev

3:00 — 52. Drug-receptor interaction features in pharmacophore identification. I. B. Bersuker

3:30 — 53. Topomer shape similarity searching of familiar compound databases. R. D. Cramer, R. Jilek

4:00 — 54. Enhancements in Catalyst conformational model generation: Scientific and testing considerations. C. Freeman, J. Li, J. Sutter, M. Waldman

4:30 — 55. On validating 3-D diversity methods: Introducing total pharmacophore diversity. G. Makara, E. Wintner

5:00 — 56. OSPPREYS: An oriented substituent pharmacophore property space. E. J. Martin, T. J. Hoeffel

Technical Intelligence
Hyatt Regency, Manchester C

T. Trippe, Organizer

8:30 — 57. Application of text mining in strategic technical planning. P. Frey, N. Newman, R. J. Watts, A. L. Porter

9:00 — 58. Beyond searching: Organizing, analyzing, and presenting patents with BizInt Smart Charts for Patents D. Q. Webb, J. A. Willmore

9:30 — 59. Pharmaceutical intelligence: Disinformation from press releases? P. R. Steele

10:00 — 60. Patent analysis via "morphogenetic patent sets". T. E. Clifton III, D. J. Pratt

10:30 — 61. Using IFI's Concordance of IPC to US Patent Classification to enhance patent analysis. D. K. Slaughter, H. M. Allcock

11:00 — 62. Patent analysis tools to explore potential R&D projects: Are lead-free products an important new thrust for the electronics marketplace? L. D. Schwartz

Structure-Based Data Mining
Hyatt Regency, Manchester D

Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry
R. W. Snyder, Organizer

8:00 — 63. Automated mining of protein structural similarities using reduced variable representations. V. Karlov, D. Beglov, E. Koistinen, D. Timotijevic, C. Padilla, J. Zheng, K. Ramnarayan

8:30 — 64. Structure-based datamining software for correlating compound classes and gene expression. P. E. Blower, C. Yang

9:00 — 65. Application of statistical methods to the prediction of B3LYP-optimized polyhedral water cluster geometries. D. J. Anick

9:30 — 66. Asymmetric similarity in action. C. J. Blankley, D. J. Wild

10:00 — 67. Effective analysis of data mining results. M. Waldman, O. F. Güner

10:30 — 68. Inductive identification of good partial match queries for 3-D flex searching. R. D. Clark, E. Abrahamian, P. Fox, T. W. Heritage

11:00 — 69. Feature selection for chemical structure data mining using MDL keys. D. R. Henry, T. M. Albert, D. E. Nassau, J. L. Durant

11:30 — 70. Analyzing reaction information for combinatorial chemistry. J. Gasteiger, O. Sacher, A. Herwig

Technical Intelligence
Hyatt Regency, Manchester C

T. Trippe, Organizer

1:30 — 71. Defensive publishing: The key to gaining and keeping the competitive advantage. R. Cantrell

2:15 — 72. Ugly symmetry: Revised information theory and its application. S. Lin

3:00 — 73. Intelligent queries by using uncertainty knowledge base system. M. Fathi, R. Hosseini

3:45 — 74. Who's researching the researchers: Practicing safe surf. J. Duberman

Structure-Based Data Mining
Hyatt Regency, Manchester D

R. W. Snyder, Organizer

1:00 — 75. Unlocking corporate data stores with a decision analytics framework for technical decision making. S. Kenner

1:30 — 76. Virtual screening: How are we doing? M. E. Snow, J. Dunbar, L. Narasimhan, C. Humblet

2:00 — 77. New perspectives in virtual high throughput screening. J. R. Chretien, M. Pintore, F. Ros

2:30 — 78. Virtual screening: Is data mining up to the challenge? G. S. Cowan, A. Calvet, K. Johnson

3:00 — 79. Automated database tool for analyzing screening hits. J. Shen

3:30 — 80. SIV: A synergistic approach to the analysis of high-throughput screening data. A. R. Leach, D. V. S. Green, M. M. Hann, G. Harper, A. R. Whittington

4:00 — 81. Structure based data mining of high throughput screening data. S. Reiling

4:30 — 82. Impacting PhysChem property prediction and chromatography simulation with user training. R. S. DeWitte, M. McBrien, E. Kolovanov

THURSDAY MORNING

General Papers
Hyatt Regency, Regency C

R. W. Snyder, Organizer

9:00 — 83. Adaptive evolutionary design of "fast-follower" structures. G. Schneider

9:30 — 84. Automated computational method for forward synthesis. W. J. Mydlowec, J. Yu, G. Lanza

10:00 — 85. Comparison of the DOCK and CHARMm-dock in various protein-ligand complexes. M. Jalaie, M. Vieth, D. H. Robertson, J. A. Erickson

10:30 — 86. Identifying common mechanisms of toxicity groups for pesticides. P. M. Wagner, R. B. Perfetti

11:00 — 87. Validation study of conformer generators using PDB ligand structures. D. H. Robertson, M. Jalaie, D. J. Cummins, M. Vieth

THURSDAY AFTERNOON

General Papers
Hyatt Regency, Regency C

R. W. Snyder, Organizer

1:00 — 88. Impact of aggregation, navigation, and the new economy on research information D. J. Brown

1:30 — 89. B2B Electronic commerce and the chemical industry. G. Moritz

2:00 — 90. Advances in CML application. A. Dransfeld

2:30 — 91. LABTrack: Introducing a legal electronic lab notebook. R. M. Stember

3:00 — 92. Migrating successful CD products to the web: Challenge or opportunity? F. Macdonald, D. Proctor