COMPThursday, 1 September 2005

1:00 PM-5:10 PM Washington DC Convention Center -- 150B, Oral
Computational Chemistry in the Discovery and Development of New Anti-Infective Agents
Organizer:G. Scott Weston
1:00 PMUnderstanding the mode of action and drug resistance of anti-HIV nucleosides by molecular modeling
Chung K. Chu, Vikas Yadav, Youhoon Chong
1:30 PMBARACLUDEtm (Entecavir), a potent and selective inhibitor of HBV-RT: Molecular mechanism(s) of resistance in viruses with pre-existing lamivudine resistance substitutions
David Langley, A. Jayne Oliver Kapur, Daniel J Tenney, Burt E Rose, Steven M Levine, Kevin A Pokornowski, Maryjane J Plym, Chengfang Yu, C Joe Baldick, Sharon Zhang, Ann W Walsh, Linda Discotto, Charles Mazzucco, Jie Fang, Richard J Colonno
2:00 PMMolecular modeling of covalent complexes and structural-based design of irreversible inhibitors of Rhinovirus 3C protease
Xinjun Hou, Benjamin J Burke, David A Matthews, Peter S Dragovich
2:30 PMComputational studies towards the design of a potent HCV NS34A protease inhibitor: VX-950
B. Govinda Rao
3:00 PMIntermission
3:10 PMComputer modeling analysis of the K65R mutation in HIV-1 reverse transcriptase and its effects on nucleotide binding
James M. Chen, Kirsten L. White, Joy Feng, Nicolas A. Margot, John Ly, Adrian S. Ray, Holly L. MacArthur, Martin McDermott, Michael D. Miller, S. Swaminathan
3:40 PMComputational studies and biological evaluation of geminal disulfones as HIV-1 integrase inhibitors
Jacquelyn Gervay-Hague, Dean J. Tantillo, D. Christopher Meadows
4:10 PMComputational titration analysis of the pH dependence of human parainfluenza virus hemagglutinin-neuraminidase
Micaela Fornabaio, Matteo Porotto, Anne Moscona, Glen E. Kellogg
4:40 PMAutomatic short-list generation using sum-rank
John I. Manchester, Lawrence MacPherson

Previous Session -- Computational Chemistry in the Discovery and Development of New Anti-Infective Agents

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

Symposium Grid -- Biotech -- Session Listing

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