Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 5, 2012, Pages 647-659

  Benson, Mark L ^a   Faver, John C ^a   Ucisik, Melek N ^a   Dashti, Danial S ^a   Zheng, Zheng ^a   Merz, Kenneth M ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

Docking And scoring; Error analysis; Protein ligand interactions; SAMPL

Indexed keywords

BINDING ENERGY; ERROR CORRECTION; FORECASTING; LIGANDS; PROTEINS; QUANTUM THEORY; REGRESSION ANALYSIS;

BINDING AFFINITIES; DECOMPOSITION SCHEME; DOCKING AND SCORING; ENERGY DECOMPOSITION; ESTIMATION METHODOLOGIES; MOLECULAR FRAGMENTS; PROTEIN-LIGAND INTERACTIONS; RMS ERRORS; SAMPL; SOLVENT CONTRIBUTION;

FREE ENERGY;

TRYPSIN;

ALGORITHM; ANALYTICAL ERROR; BINDING AFFINITY; CHELATION; COMPLEX FORMATION; CONFERENCE PAPER; DECOMPOSITION; ENTHALPY; ENTROPY; FREE ENERGY DECOMPOSITION; HYDROGEN BOND; HYDROPHOBICITY; LIGAND BINDING; LINEAR REGRESSION ANALYSIS; MOLECULAR DOCKING; MOLECULAR WEIGHT; PHYSICS; PREDICTION; PRIORITY JOURNAL; PROTEIN DATA BANK; PROTEIN INTERACTION; QUANTUM MECHANICS; SCORING SYSTEM; SOLVATION; THERMODYNAMICS; VALIDATION PROCESS;

EID: 84863088606     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9567-9     Document Type: Conference Paper

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