COMPTuesday, August 18, 2009

1:30 PM-5:10 PM Walter E. Washington Convention Center -- 147A, Oral
Drug Discovery
Organizer:Irache Visiers
Presiding:Johannes H. Voigt
1:30 PMComputation of 3D queries for ROCS based virtual screens
Gregory James Tawa, J. Christian Baber, Kristi Fan, David J. Diller, William S Somers, Christine Humblet
2:00 PMDriving the discovery of novel GlyT1 inhibitors by in silico ADME modeling
Xinjun Hou, John A Lowe III, Christopher J. Schmidt, F. David Tingley, Stanley F. McHardy, Monica Kalman, Shari DeNinno, Mark Sanner, Karen Ward, Lorraine Lebel, Don Tunucci, James J Valentine
2:30 PMFOG: Fragment Optimized Growth algorithm for the de novo generation of molecules occupying drug-like chemical space
Peter S. Kutchukian, David Lou, Eugene I. Shakhnovich
3:00 PMIntermission
3:10 PMIdentification of good and bad chemical structural features for microsomal stability
Yongbo Hu, Ray J. Unwalla, Aldrin Denny, Jack Andrew Bikker, Li Di, Christine Humblet
3:40 PMInduced-fit docking studies of protein tyrosine kinase ihibitors
Haizhen Zhong, Ly M. Tran, Jenna Stang
4:10 PMLarge scale evaluation of logP predictors: Local corrections may compensate insufficient accuracy and need of experimentally testing every other compound
Gennadiy Poda, Claude Ostermann, Raimund Mannhold, Joseph McDonald, Igor V. Tetko
4:40 PMLead finding using 2D similarity and QSAR methods: Assessment of method/descriptor combinations
Wendy D. Cornell, Robert P. Sheridan, Ed Sherer, Sookhee Ha, Ying-Duo Gao

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The 238th ACS National Meeting, Washington, DC, August 16-20, 2009