Flexibases: A way to enhance the use of molecular docking methods |
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Authors: | Simon K Kearsley Dennis J Underwood Robert P Sheridan Michael D Miller |
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Institution: | (1) Department of Molecular Systems, Merck Research Laboratories, P.O. Box 2000, 07065 Rahway, NJ, U.S.A.;(2) Department of Molecular Systems, Merck Research Laboratories, Sumneytown Pike, 19486 West Point, PA, U.S.A. |
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Abstract: | Summary Specially expanded databases containing three-dimensional structures are created to enhance the utility of docking methods to find new leads, i.e., active compounds of pharmacological interest. The expansion is based on the automatic generation of a set of maximally dissimilar conformations. The ligand receptor system of methotrexate and dihydrofolate reductase is used to demonstrate the feasibility of creating flexibases and their utility in docking studies. |
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Keywords: | Docking Conformational analysis FLOG |
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