COMPThursday, 1 September 2005

8:50 AM-11:40 AM Washington DC Convention Center -- 150A, Oral
General Oral -- Drug Discovery
Organizer:Wendy D. Cornell
Presiding:Chaya Duraiswami
8:50 AMIn search of active conformations and meaningful alignments for 3-D-QSAR
Pavel A. Petukhov, Hongbin Yuan
9:10 AM3-D Similarity searching and docking of flexible molecules using fuzzy molecular representations
Meir Glick, Jeremy L. Jenkins, W. Graham Richards, John W. Davies
9:30 AMUsing atomic property values for the selection of small molecule superposition
Scott A. Wildman, Robert V. Stanton
9:50 AMA novel approach to QSAR model validation based on training and test set resampling
Alexander Golbraikh, Alexander Tropsha
10:10 AMApplication of SCOPE (Statistical Conformational Occupancy analysis and Pharmacophore Elucidation) to a set of DHFR and CDK2 inhibitors
Chaya Duraiswami, Chris Williams
10:30 AMIntermission
Paper Withdrawn
10:40 AMDevelopment and application of methods based on a one-dimensional molecular representation
David J. Diller, Norman Wang
11:00 AMAb initio quantum chemical calculations of the preferred tautomeric forms and binding affinities to CDK2 of substituted pyrazolopyridines
Jose Duca
11:20 AMStructure-based identification of the binding site for the hemiasterlin analog HTI-286 on tubulin
Malini Ravi, Arie Zask, Thomas S. Rush

General Oral -- Drug Discovery -- Next Session

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005