Technical Session Program

219th National American Chemical Society Meeting
San Francisco, CA -- March 26-30, 2000

Abstracts are available!

To jump to a particular paper abstract, click on a time/paper number link below.

SUNDAY MORNING

Experimental, computational, and informatics challenges of ADME/Tox in early stage drug discovery

1. Informatics Aspects in Early ADME/Tox

Sponsored by ACS Corporation Associates

Cosponsored with COMP, MEDI, TOXI
O. F. Güner, Organizer, Presiding

9:00 — Introductory Remarks.

9:05 — 1. Combining ADMET in silico, in vitro, and in vivo for drug discovery. P. D. J. Grootenhuis, J. Penzotti, J. Miller, R. Xu, D. Kassel

9:35 — 2. Quantitative structure and physicochemical property based scoring scheme to evaluate druglikeness of small organic compounds. A. K. Ghose, V. N. Viswanadhan, J. J. Wendoloski

10:05 — 3. Computational strategies and methods for building drug-like libraries. T. Mitchell, J. Holland, J. Woods

10:35 — 4. Design of Lead-like Combinatorial Libraries. S. J. Teague, A. Davis

11:05 — 5. Using LeadScope^TM for exploring large sets of toxicology data. P. E. Blower, K. P. Cross, W. P. Johnson, G. J. Myatt, G. Roberts
 

SUNDAY AFTERNOON

Experimental, computational, and informatics challenges of ADME/Tox in early stage drug discovery

2. Computational Tools for Predictive ADME/Tox

Sponsored by ACS Corporation Associates

Cosponsored with COMP, MEDI, TOXI
O. F. Güner, Organizer
K. M. Merz, Presiding

1:30 — 6. Fast Computational Filters for Predicting ADME/Tox. J. Sadowski

2:00 — 7. Computational models for the prediction of pharmacokinetic properties at Pharmacopeia, Inc. W. J. Egan, K. M. Merz, Jr

2:30 — 8. Computational modeling and prediction of human intestinal absorption and blood-brain barrier penetration. J. Q. Wu

3:00 — 9. Predictive Modeling of Cytochrome P450 Mediated Drug Metabolism. T. Ewing, J. Wu, J. P. Kocher, K. Korzekwa

3:30 — 10. Blood levels of compounds: Structure property relationships. D. J. Russell

4:00 — 11. Structure-Based Computational Models of Cellular Permeability. J. T. Goodwin, B. Mao, T. J. Vidmar, P. S. Burton, R. A. Conradi
 

MONDAY MORNING

Chemical information in the 21st Century

R. Snyder, Organizer, Presiding

8:00 — Introductory Remarks.

8:05 — 12. Moving toward a new digital environment. R. J. Massie

8:35 — 13. Journal publishing at the ACS in the second millennium. R. E. Youngen, L. R. Garson, S. Barclay

9:05 — 14. Managing and Utilizing Chemical/Biological Data in the Age of Combinatorial Chemistry/High Throughput Screening. J. J. Baldwin

9:35 — 15. The Evolution from Journal Article to Knowledge Base. P. Jackson

10:05 — 16. Information Management as a Platform Supporting Pharmaceutical Discovery. J. P. McAlister

10:35 — 17. Mining the Discovery Data Mountain. D. Jackson

11:05 — 18. The Discovery Informatics Framework: delivering the integration promise. P. Rougeau

11:35 — 19. Panel Discussion. R. W. Snyder
 

MONDAY AFTERNOON

Experimental, computational, and informatics challenges of ADME/Tox in early stage drug discovery

3. Plenary Session

Sponsored by ACS Corporation Associates

Cosponsored with COMP, MEDI, TOXI
O. F. Güner, Organizer, Presiding

1:00 — Introductory Remarks.

1:05 — 20. Changes in the Profiles of Drug Properties: An Experimental, Computational, and Informatics Perspective. C. A. Lipinski

1:50 — 21. Bioavailability consideration in drug design. J. J. Baldwin

2:25 — 22. e-DDI: The Virtual Discovery-Development Interface. D. E. Johnson

3:00 — 23. Changing the paradigm to reduce drug-candidate attrition: A toxicology perspective. S. K. Durham

3:35 — 24. Role of informatics and computational tools in optimizing ADME/Tox properties. M. A. Murcko
 

Division/Society Meetings

4:30 — Open Meeting:. Committees on Publications and Chemical Abstracts Service.
 

MONDAY EVENING

Sci-Mix Poster Session

A. Berks, Organizer, Presiding

7:00 - 9:00 PM

25. Beyond the Molecular Structural Reaction Search. H. W. Yun

26. Data transfer routine for spreadsheet software. P. M. Koussiafes

27. Silicon oxidation reaction details: Searching for resources. S. Ota
 

TUESDAY MORNING

Chemical Information Needs at the Graduate Level

G. Baysinger, Organizer, Presiding

8:25 — Introductory Remarks.

8:30 — 28. A chemical information course for graduate students in organic chemistry. K. Child

9:00 — 29. Dealing with informational overload in chemistry: A graduate student view. R. A. Boulatov

9:30 — 30. Education of chemistry librarians and chemical information specialists in the 21st century. G. D. Wiggins, C. H. Davis

10:00 — 31. Impact of Minerva/Beilstein Crossfire TM on provision of services to graduate students. S. J. Redalje

10:30 — 32. Not too remote: Strategies for promoting chemical information services outside the library. A. B. Twiss-Brooks

11:00 — 33. Preparing students for the graduate research library. P. O'Neill

11:30 — 34. Where'd everybody go? Reflections on the outcomes of the virtual library. D. Flaxbart
 

Joint CSA/CINF Symposium: Chemical Information and E-Commerce 1

B. A. Vickery, Organizer, Presiding

8:25 — Introductory Remarks.

8:30 — 35. Integration of technical information with on-line buying increases the chemical procurement efficiency. J. Custer

9:00 — 36. Integrating reagent selection, ordering and inventory management. C. D. Sullivan, M. Bronzetti, D. A. Evans

9:30 — 37. Chemical information and e-commerce in the 21st century: The role of the infomediary in online commodities trading. A. R. Sibille

10:00 — 38. Demand aggregation in real-time as a new model for e-commerce. L. S. Yago

10:30 — 39. Bringing clarity to e-commerce in the industry. B. Lich, M. E. Efting

Bio-Informatics

TUESDAY AFTERNOON

Joint CSA/CINF Symposium: Chemical Information and E-Commerce 2

B. A. Vickery, Organizer, Presiding

2:10 — Introductory Remarks.

2:15 — 40. ChemNavigator.com – An iResearch™ system for the acquisition of compounds for pharmaceutical lead follow-up. T. Hurst

2:45 — 41. E-commerce models: changing the way vertical industries do business. K. Wenta

3:15 — 42. Leveraging e-procurement in pharmaceutical R&D. M. Robillard

3:45 — 43. Online marketplace: Strategies for reaching customers through electronic commerce. D. A. Weber

4:15 — 44. Proven benefits of e-commerce for chemical buyers and sellers. J. Beasley

4:45 — Panel Discussion.

Bio-Informatics

WEDNESDAY MORNING

Electronic Notebooks and Related Systems - State of the Technology 1

R. Lysakowski, Organizer, Presiding

8:20 — Introductory Remarks.

8:30 — 45. Catalyzing R&D Automation Market and Product Innovation. R. Lysakowski, Jr

9:00 — 46. Industrial-Strength Electronic Recordkeeping and Electronic Notebook Systems for Research and Development. R. Lysakowski

9:30 — 47. eRecords, ePaper, eBooks, and eNotebooks - Capturing, Preserving, and Accessing Records For Long Periods of Time. M. Melani

10:00 — Intermission.

10:15 — 48. Integrating electronic notebook systems with traditional databases. S. Ash, S. Coles, J. Woods

10:45 — 49. Review of the PatentPad® Recording System as Bridge to the Electronic Notebook. T. Ryan

11:15 — 50. Internet Authoring - The Key to Next Generation e-Notebooks. R. Akie

11:45 — 51. Electronic Recordkeeping Systems - Simplified Solutions over Complex Infrastructures. B. MacLeod
 

WEDNESDAY AFTERNOON

Electronic Notebooks and Related Systems - State of the Technology 2

R. Lysakowski, Organizer, Presiding

1:15 — Introductory Remarks.

1:30 — 52. A Tool to Collect Scientific Data using a Corporate Intranet. M. Woodford

2:00 — 53. Web-Based Electronic Laboratory Notebook Developed by Battelle Pacific Northwest Laboratories. E. Mendoza, J. D. Myers

2:30 — 54. Case Studies: The implementation of electronic laboratory notebooks for synthetic chemistry. K. T. Taylor, P. McHale

3:00 — 55. ProGen - An Approach for the Collection, Annotation, and Structuring of Experimental Information. M. Mochan

3:30 — Intermission.

3:45 — 56. Documentum and Electronic Recordkeeping. B. Little

4:15 — 57. Roundtable Discussion Focused on Implementation Successes and Issues. R. Lysakowski
 

THURSDAY MORNING

Modeling and Informatics for Nonexperts

O. F. Güner, Organizer, Presiding

8:25 — Introductory Remarks.

8:30 — 58. Modeling for experimental chemists: design principles. G. D. Purvis III

9:00 — 59. Keeping it simple: Designing Intranet-based chemical information systems for nonexpert users. G. Atter, D. Saul, J. Woods

9:30 — 60. Informatics at arena pharmaceuticals: An integrated web-based system. G. Jones

10:00 — 61. Integration issues in pharmaceutical informatics. The interface between informatics, chemistry, and molecular modeling for experimental scientists. H. J. R. Weintraub

10:30 — 62. The simulation of infrared spectra on the web. J. Gasteiger, M. Hemmer, P. Selzer

11:00 — 63. Did I make what I thought I made? IR and NMR simulation in compound verification. G. M. Banik

11:30 — 64. Novel methods for visual interpretation of biological screening data. G. J. Myatt, K. P. Cross, P. Blower, W. P. Johnson, G. Roberts
 

THURSDAY AFTERNOON

General Papers

A. Berks, Presiding

1:00 — 65. Chemical information systems for mixtures, formulations and other composite substances. D. Benham, D. Gray, J. Woods

1:30 — 66. MolMall (www.molmall.org) nonprofit project for chemical exchange. L. Patiny, S. K. Lin

2:00 — 67. Systematic naming technology. C. G. Squires

2:30 — 68. Introduction to the chemical registry system at the Environmental Protection Agency. T. G. Curtis, L. E. Fritts