Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approach

Journal of Chemical Information and Modeling

Volumn 53, Issue 12, 2013, Pages 3384-3398

  Raman, E Prabhu ^a   Yu, Wenbo ^a   Lakkaraju, Sirish K ^a   Mackerell, Alexander D ^a  

^a UNIVERSITY OF MARYLAND SCHOOL OF PHARMACY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CONFORMATIONS; FREE ENERGY; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULES; MONTE CARLO METHODS;

CHEMICAL FUNCTIONAL GROUPS; CHEMICAL FUNCTIONALITY; CONFORMATIONAL ENSEMBLE; CONFORMATIONAL SAMPLINGS; CRYSTALLOGRAPHIC POSITION; MOLECULAR DYNAMICS SIMULATIONS; QUALITATIVE INFORMATION; QUANTITATIVE PREDICTION;

LIGANDS;

BLOOD CLOTTING FACTOR 10A; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; LIGAND; MITOGEN ACTIVATED PROTEIN KINASE P38; PANCREATIC RIBONUCLEASE;

ARTICLE; BINDING COMPETITION; CHEMISTRY; ENZYME ACTIVE SITE; HUMAN; HYDROGEN BOND; METABOLISM; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR LIBRARY; MONTE CARLO METHOD; PROBABILITY; PROTEIN BINDING; STATIC ELECTRICITY; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

BINDING, COMPETITIVE; CATALYTIC DOMAIN; FACTOR XA; HIV PROTEASE; HUMANS; HYDROGEN BONDING; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MONTE CARLO METHOD; P38 MITOGEN-ACTIVATED PROTEIN KINASES; PROBABILITY; PROTEIN BINDING; RIBONUCLEASE, PANCREATIC; SMALL MOLECULE LIBRARIES; STATIC ELECTRICITY; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 84896533119     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci4005628     Document Type: Article

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