Protein pharmacophore selection using hydration-site analysis

Journal of Chemical Information and Modeling

Volumn 52, Issue 4, 2012, Pages 1046-1060

  Hu, Bingjie ^a   Lill, Markus A ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BINDING SITES; FREE ENERGY; HYDRATION; LEAD COMPOUNDS; LIGANDS; MOLECULAR DYNAMICS; MOLECULES; PROTEINS; THERMOANALYSIS;

BINDING AFFINITIES; FREE ENERGY OF BINDING; MOLECULAR DYNAMICS SIMULATIONS; PHARMACOPHORE MODELING; PHARMACOPHORE MODELS; PROTEIN STRUCTURES; THERMO DYNAMIC ANALYSIS; VIRTUAL SCREENING;

PHARMACODYNAMICS;

BLOOD CLOTTING FACTOR 10A; BLOOD CLOTTING FACTOR 10A INHIBITOR; DIHYDROFOLATE REDUCTASE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; LIGAND; MOLECULAR LIBRARY; PROTEIN BINDING; WATER;

ALGORITHM; CHEMICAL PHENOMENA; CHEMISTRY; DRUG DATABASE; ENZYME ACTIVE SITE; ENZYMOLOGY; HIGH THROUGHPUT SCREENING; HUMAN; HUMAN IMMUNODEFICIENCY VIRUS 1; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR LIBRARY; PNEUMOCYSTIS CARINII; PROTEIN CONFORMATION; STATIC ELECTRICITY; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

ALGORITHMS; CATALYTIC DOMAIN; DATABASES, PHARMACEUTICAL; FACTOR XA; FACTOR XA INHIBITORS; HIGH-THROUGHPUT SCREENING ASSAYS; HIV PROTEASE; HIV-1; HUMANS; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; LIGANDS; MOLECULAR DOCKING SIMULATION; PNEUMOCYSTIS CARINII; PROTEIN BINDING; PROTEIN CONFORMATION; SMALL MOLECULE LIBRARIES; STATIC ELECTRICITY; STRUCTURE-ACTIVITY RELATIONSHIP; TETRAHYDROFOLATE DEHYDROGENASE; THERMODYNAMICS; WATER;

EID: 84862027749     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200620h     Document Type: Article

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