Session: Drug Discovery


COMP		Wednesday, August 22, 2007

1:00 PM-3:55 PM BCEC -- 161, Oral
Drug Discovery
Rational Drug Design
Organizer:	Irache Visiers
Presiding:	Alan C. Cheng
1:00 PM	400	A reactivity and recognition component-based methodology for computational prediction of likely sites of CYP 450 3A4-mediated metabolism Jed Zaretzki, Curt M. Breneman, Charles Bergeron, N. Sukumar, Mike Krein
1:20 PM	401	Molecular modeling of drug binding to CYP 3A4 Jian Li, Charles H. Reynolds
1:40 PM	402	ACE, a computational tool for virtual screening of asymmetric catalysts Nicolas Moitessier, Christopher R. Corbeil, Sabine Thielges
2:00 PM	403	Bisphosphonates: Teaching old drugs new tricks Eric Oldfield
2:20 PM		Intermission
2:35 PM	404	Determining a minimum yet sufficient training set size for QSAR modeling Shaillay Kumar Dogra
2:55 PM	405	Developing QSAR models for multiple CNS activities Scot Mente
3:15 PM	406	New approach to lead optimization and core hopping Mee Shelley, Leah L. Frye, B. Woody Sherman, Shashidhar N Rao, Hege Beard, Jean-Christophe Mozziconacci, Peter S. Shenkin
3:35 PM	407	Structure-based design of aminohydantoins as highly potent, selective and orally active BACE1 inhibitors Michael S. Malamas, Jim Erdei, Iwan Gunawan, Nowak Pawel, Keith Barnes, Matthew Johnson, Albert J Robichaud, Ping Zhou, Jonathan Bard, Jim Turner, Yun Hu, Eric Wagner, Suzan Aschmies, Thomas Comery, Rajiv Chopra, Kristi Fan