Session: De Novo Design Coupled to Synthetic Feasibility


COMP		Sunday, March 25, 2007

1:20 PM-4:45 PM Hyatt Regency McCormick -- 12 A, Oral
De Novo Design Coupled to Synthetic Feasibility

Sponsored by:	COMP
Organizer:	Daniel F. Ortwine
1:20 PM		Introductory Remarks
1:30 PM	34	Form follows function: The de novo design of pharmaceutically active compounds Gisbert Schneider
2:05 PM	35	De novo design revisited: Algorithm design, validation and qualification Jibo Wang, Ian A Watson, Michael A Bell, Yue W Webster, Richard E Higgs Jr., Michal Vieth
2:40 PM		Intermission
3:00 PM	36	De novo design of enzyme inhibitors by growing and scoring with BOMB William L. Jorgensen
3:35 PM	37	SynSPROUT and SPROUT-LeadOpt: De novo ligand design and optimization guided by virtual synthesis A Peter Johnson, Vilmos Valko, Aniko Valko, Zsolt Zsoldos, Krisztina Boda, Darryl Reid
4:10 PM	38	Fragment based docking combined with synthetic planning: De novo eHiTS Zsolt Zsoldos, Aniko Simon, Darryl Reid

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