Computation of binding energies including their enthalpy and entropy components for protein-ligand complexes using support vector machines

Journal of Chemical Information and Modeling

Volumn 53, Issue 10, 2013, Pages 2559-2570

  Koppisetty, Chaitanya A K ^a,b   Frank, Martin ^a   Kemp, Graham J L ^b   Nyholm, Per Georg ^a,c  

^a BIOGNOS AB   (Sweden)

^b CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^c UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; COMPUTATIONAL METHODS; CORRELATION METHODS; ENTHALPY; ENTROPY; FORECASTING; LIGANDS; PROTEINS; SUPPORT VECTOR MACHINES;

ACCURACY OF CLASSIFICATIONS; COMPUTATIONAL PREDICTIONS; DRUG DISCOVERY; DRUG DISCOVERY PROCESS; LIGAND PROPERTIES; PEARSON'S CORRELATION COEFFICIENTS; PROTEIN-LIGAND COMPLEXES; SCORING FUNCTIONS;

BINDING ENERGY;

LIGAND; PROTEIN;

ARTICLE; BINDING SITE; CHEMICAL DATABASE; CHEMISTRY; DRUG DEVELOPMENT; HUMAN; KINETICS; METHODOLOGY; MOLECULAR LIBRARY; PROTEIN BINDING; PROTEIN DATABASE; SUPPORT VECTOR MACHINE; THERMODYNAMICS;

BINDING SITES; DATABASES, CHEMICAL; DATABASES, PROTEIN; DRUG DISCOVERY; HUMANS; KINETICS; LIGANDS; PROTEIN BINDING; PROTEINS; RESEARCH DESIGN; SMALL MOLECULE LIBRARIES; SUPPORT VECTOR MACHINES; THERMODYNAMICS;

EID: 84887106527     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400321r     Document Type: Article

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