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Istvan Enyedy to Speak About Atlas at Drug Discovery Chemistry Conference

Acpharis's collaborator Istvan Enyedy will present a talk on "The Use of Solvent Mapping for Improving Docking and Scoring" in the Kinase Inhibitor track of the Drug Discovery Chemistry conference in San Diego on April 24. Istvan has done exciting work on combining the results of solvent mapping with the use of docking software from OpenEye.

Istvan's abstract is reproduced below:

Target structure-based “hit” optimization in a drug discovery project is challenging from the computational point of view. Scoring functions cannot predict binding affinity, thus computational chemists must use their intuition or prior knowledge about the target class to prioritize compounds for synthesis. As the pharmaceutical industry targets novel protein classes, computational chemists must use software to build their know-how about the new targets. The talk will focus on how we can guide docking and scoring by using solvent mapping for identifying pockets suitable for small molecules and by getting information from the binding modes of the set of 16 fragments used by ATLAS. The use of fragment clusters for defining the shape and size of the grid used for docking will be demonstrated using FRED and HYBRID docking protocols from OpenEye on nine kinases, more than 200 protein structures. The presentation will highlight the influence of the binding site conformation, size of the docking grid, and target on the outcome of docking.