WaterScore: A novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes

Journal of Molecular Modeling

Volumn 9, Issue 3, 2003, Pages 172-182

  García Sosa, Alfonso T ^a   Mancera, Ricardo L ^b   Dean, Philip M ^b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b De Novo Pharmaceuticals Ltd   (United Kingdom)

Author keywords

Bound water molecules; Drug design; Multivariate logistic regression; Protein hydration

Indexed keywords

ASPARTIC PROTEINASE; CHOLESTEROL OXIDASE; CUTINASE; DEOXYRIBONUCLEASE I; DIHYDROFOLATE REDUCTASE; LIGAND; LIPID BINDING PROTEIN; PEPSIN A; RIBONUCLEASE A; SERINE PROTEINASE; SINGLE CHAIN FRAGMENT VARIABLE ANTIBODY; SOLVENT; THERMITASE; WATER; XYLOSE ISOMERASE;

ALGORITHM; ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; BINDING SITE; CONTROLLED STUDY; CORRELATION ANALYSIS; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG STRUCTURE; ENERGY; HYDROGEN BOND; HYDROPHILICITY; LIGAND BINDING; MOLECULAR INTERACTION; MULTIVARIATE LOGISTIC REGRESSION ANALYSIS; PRIORITY JOURNAL; PROBABILITY; PROTEIN BINDING; SURFACE PROPERTY; TEMPERATURE; WATER STRUCTURE;

ALGORITHMS; BINDING SITES; CRYSTALLIZATION; HYDROGEN BONDING; LIGANDS; LOGISTIC MODELS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MULTIVARIATE ANALYSIS; PROTEIN BINDING; PROTEINS; THERMODYNAMICS; WATER;

EID: 0141907191     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00894-003-0129-x     Document Type: Article

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