COMP 38 |
| SimBioSys Inc. are the developers of the eHiTS fragment-based docking program. The eHiTS approach to docking is ideally suited for extension into a de novo ligand design software, because it explores all possible placements of each fragment independently then combines them into full ligands using a highly efficient linear time algorithm to optimize the global score. Route Designer is a computer aided organic synthesis package based on automatic extraction and generalization of reaction schemes from databases of known reactions. eHiTS de-novo combines these into a radically new approach to de novo design of synthetically feasible novel compounds that bind strongly to a target receptor. The rigid fragment docking engine consistently achieves accuracy levels below 0.5Å. The linear time pose matching engine avoids the combinatorial explosion problem present in other de novo methods. The final output includes the estimated binding energy of the structures along with a detailed synthesis plan.
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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 |