A perspective on water site prediction methods for structure based drug design

Current Topics in Medicinal Chemistry

Volumn 17, Issue 23, 2017, Pages 2599-2616

  Graves, Alan P ^a   Wall, Ian D ^b   Edge, Colin M ^b   Woolven, James M ^b   Cui, Guanglei ^a   Le Gall, Armelle ^b   Hong, Xuan ^a   Rahaa, Kaushik ^a,c   Manas, Eric S ^a  

^a GLAXOSMITHKLINE   (United States)

^b GLAXOSMITHKLINE   (United Kingdom)

^c Data Sciences   (United States)

Author keywords

3D RISM; Double decoupling; GRID; IFST; Solvation; Structure based drug design; SZMAP; Water

Indexed keywords

ADENOSINE A2A RECEPTOR; EPIDERMAL GROWTH FACTOR RECEPTOR; ESTROGEN RECEPTOR; PROSTAGLANDIN D2 DERIVATIVE; SIALIDASE; SYNAPTOPHYSIN; THERMOLYSIN; WATER; LIGAND; PROTEIN;

BINDING AFFINITY; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG RESEARCH; DRUG STRUCTURE; ENERGY TRANSFER; ENTHALPY; ENTROPY; HYDROGEN BOND; HYDROPHOBICITY; INHOMOGENEOUS FLUID SOLVATION THEORY; LIGAND BINDING; MODEL; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PREDICTION; PROTEIN BINDING; PROTEIN INTERACTION; REVIEW; SOLVATION; STRUCTURE ACTIVITY RELATION; THEORY; THERMODYNAMICS; THREE DIMENSIONAL REFERENCE INTERACTION SITE MODEL; CHEMICAL STRUCTURE; CHEMISTRY;

DRUG DESIGN; LIGANDS; MOLECULAR STRUCTURE; PROTEINS; THERMODYNAMICS; WATER;

EID: 85028977478     PISSN: 15680266     EISSN: 18734294     Source Type: Journal    
DOI: 10.2174/1568026617666170427095035     Document Type: Review

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