Using free energy of binding calculations to improve the accuracy of virtual screening predictions

Journal of Chemical Information and Modeling

Volumn 51, Issue 7, 2011, Pages 1648-1655

  Malmstrom, Robert D ^a   Watowich, Stanley J ^a  

^a University of Texas Medical Branch School of Medicine   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDERS; DATABASE SYSTEMS; FORECASTING; FREE ENERGY; LIGANDS; MOLECULES;

BINDING FREE ENERGY; BINDING LIGANDS; COCRYSTAL STRUCTURE; FALSE POSITIVE; FREE ENERGY OF BINDING; MACROMOLECULAR TARGETS; SMALL MOLECULES; VIRTUAL SCREENING;

BINDING ENERGY;

LIGAND; LYSOZYME;

ARTICLE; BINDING SITE; CHEMISTRY; COMPUTER SIMULATION; DRUG DEVELOPMENT; MOLECULAR LIBRARY; THERMODYNAMICS;

BINDING SITES; COMPUTER SIMULATION; DRUG DISCOVERY; LIGANDS; MURAMIDASE; SMALL MOLECULE LIBRARIES; THERMODYNAMICS;

EID: 79960725124     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200126v     Document Type: Article

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