Prediction of Protein-Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations

Journal of Chemical Theory and Computation

Volumn 12, Issue 6, 2016, Pages 2990-2998

  Clark, Anthony J ^a   Tiwary, Pratyush ^a   Borrelli, Ken ^b   Feng, Shulu ^b   Miller, Edward B ^b   Abel, Robert ^b   Friesner, Richard A ^a   Berne, B J ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

^b SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CYCLIN DEPENDENT KINASE 2; DRUG; LIGAND; PROTEIN; PROTEIN BINDING;

BINDING SITE; CHEMISTRY; DRUG DESIGN; HYDROGEN BOND; METABOLISM; MOLECULAR DOCKING; PROTEIN TERTIARY STRUCTURE;

BINDING SITES; CYCLIN-DEPENDENT KINASE 2; DRUG DESIGN; HYDROGEN BONDING; LIGANDS; MOLECULAR DOCKING SIMULATION; PHARMACEUTICAL PREPARATIONS; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; PROTEINS;

EID: 84975074225     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/acs.jctc.6b00201     Document Type: Article

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