COMP 37 |
| The issue of synthetic accessibility has long plagued de novo ligand design. De novo design programs are in important tool in computational drug discovery. Programs such as SPROUT, can generate many structurally diverse ligands which are predicted to have high binding affinity, however, unless these structures are synthetically accessible, they have no practical use. Several methods have been implemented to deal with the problem of synthetic accessibility in SPROUT, including the CAESA package which estimates synthetic accessibility as a post de novo design filter. Two new variations of SPROUT will be discussed which use synthetic rules during the de novo design process to address the accessibility issue. SynSprout is a full de novo design tool that incorporates synthetic constraints directly in the actual structure generation process while SPROUT-LeadOpt employs both retrosynthetic analysis and knowledge of available starting materials to suggest analogues of leads with improved binding affinities. For more information see: http://www.simbiosys.ca/sprout/ |
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De Novo Design Coupled to Synthetic Feasibility
1:20 PM-4:45 PM, Sunday, March 25, 2007 Hyatt Regency McCormick -- 12 A, Oral
Division of Computers in Chemistry |