A Molecular Mechanics Approach to Modeling Protein-Ligand Interactions: Relative Binding Affinities in Congeneric Series

Abstract

We introduce the "Prime-ligand" method for ranking ligands in congeneric series. The method employs a single scoring function, the OPLS-AA/GBSA molecular mechanics/implicit solvent model, for all stages of sampling and scoring. We evaluate the method using 12 test sets of congeneric series for which experimental binding data is available in the literature… (More)
DOI: 10.1021/ci200033n

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@article{Rapp2011AMM, title={A Molecular Mechanics Approach to Modeling Protein-Ligand Interactions: Relative Binding Affinities in Congeneric Series}, author={Chaya Rapp and Chakrapani Kalyanaraman and Aviva Schiffmiller and Esther Leah Schoenbrun and Matthew P. Jacobson}, journal={Journal of chemical information and modeling}, year={2011}, volume={51 9}, pages={2082-9} }