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Flexibases: a way to enhance the use of molecular docking methods
S K Kearsley1, D J Underwood, R P Sheridan
1Department of Molecular Systems, Merck Research Laboratories, Rahway, NJ 07065.
Journal of Computer-Aided Molecular Design
|October 1, 1994
Abstract:
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.