Systematic and efficient side chain optimization for molecular docking using a cheapest-path procedure

Journal of Computational Chemistry

Volumn 34, Issue 14, 2013, Pages 1258-1269

  Schumann, Marcel ^a   Armen, Roger S ^a  

^a THOMAS JEFFERSON UNIVERSITY   (United States)

Author keywords

molecular docking; side chain flexibility; side chain optimization

Indexed keywords

COMPUTER-AIDED DRUG DESIGN; DIFFERENT CLASS; MOLECULAR DOCKING; OPTIMIZATION ALGORITHMS; RECEPTOR FLEXIBILITY; SIDE CHAIN OPTIMIZATIONS; SIDE-CHAINS; VIRTUAL SCREENING;

ALGORITHMS; BENCHMARKING; MOLECULAR MODELING;

OPTIMIZATION;

LIGAND; PROTEIN;

ALGORITHM; ARTICLE; CHEMISTRY; ECONOMICS; METABOLISM; METHODOLOGY; MOLECULAR DOCKING; PROTEIN CONFORMATION; PROTEIN DATABASE; THERMODYNAMICS; TIME;

ALGORITHMS; DATABASES, PROTEIN; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN CONFORMATION; PROTEINS; THERMODYNAMICS; TIME FACTORS;

EID: 84876691506     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23251     Document Type: Article

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