Shape based methods: Difference between revisions

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Latest revision as of 20:32, 8 October 2012

Shape based methods of ligand discovery are a ligand based method. This approach samples the three dimensional structure of the ligand and attempts to match it to ligands that can adopt the same shape, and often, the same electrostatic profile.

Examples of such programs are ROCS / EON from OpenEye. Mimic from Doug Rohrer (ex Upjohn).

-- John Irwin