COMPThursday, 1 September 2005

1:20 PM-4:30 PM Washington DC Convention Center -- 150A, Oral
General Oral -- Drug Discovery
Organizer:Wendy D. Cornell
Presiding:Lewis Whitehead
1:20 PMFragment based data mining of P450 inhibition data: Deriving knowledge for drug design
Xiao Q Lewell, Sandeep Modi
1:40 PMDevelopment of in-silico models for metabolic stability of drugs in human hepatocyte
Hongzhou Zhang, Pil H. Lee, Hongliang Cai, Eric M. Gifford
2:00 PMAn accurate and interpretable Bayesian classification model for prediction of HERG liability
Hongmao Sun
2:20 PMMaximizing the coverage and flexibility of a diverse representative subset for screening variable number of compounds to suit target knowledge
Siew Kuen Yeap, Ros J. Walley, Jonathan S. Mason
2:40 PMNeed to select lead candidates? ROC curves can help
Nicolas Triballeau, Francine Acher, Jean-Philippe Pin, Hughes-Olivier Bertrand
3:00 PMIntermission
3:10 PMOpening up binding sites of homology models via a balloon potential: A molecular dynamics refinement approach
S. Roy Kimura, Ramkumar Rajamani, David Langley
3:30 PMDevelopment of fragment-based chemical descriptors using novel frequent common subgraph mining approach and their application in QSAR modeling
Raed Khashan, Weifan Zheng, Jun Huan, Wei Wang, Alexander Tropsha
3:50 PMIdentification of novel anticonvulsant agents by virtual screening of chemical databases with validated QSAR models
Mei Wang, Shuxing Zhang, Scott Oloff, Alexander Golbraikh, Harold Kohn, Alexander Tropsha
4:10 PMConsideration of binding site characteristics for structure-based design
Maria Kontoyianni, Marguerita Lim-Wilby

Previous Session -- General Oral -- Drug Discovery

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

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