The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models

Journal of Computer-Aided Molecular Design

Volumn 18, Issue 2, 2004, Pages 89-100

  Lloyd, David G ^a,b,c   García Sosa, Alfonso T ^b   Alberts, Ian L ^a   Todorov, Nikolay P ^a   Mancera, Ricardo L ^a  

^a De Novo Pharmaceuticals   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^c TRINITY COLLEGE DUBLIN   (Ireland)

Author keywords

Binding site model; Drug design; Pharmacophore; Water molecules

Indexed keywords

LIGANDS; MOLECULES; PHARMACODYNAMICS; PROTEINS;

BINDING LIGANDS; BINDING SITE MODELS; BINDING-SITES; BOUND WATER MOLECULES; DRUG DESIGN; PHARMACOPHORE MODELS; PHARMACOPHORES; PROTEIN-BINDING SITES; STRUCTURAL INTERPRETATION; WATER MOLECULE;

BINDING SITES;

DRUG; POLY(ADENOSINE DIPHOSPHATE RIBOSE); THYMIDINE KINASE; WATER;

ARTICLE; BINDING KINETICS; BINDING SITE; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG DESIGN; EXPERIMENTAL MODEL; HERPES SIMPLEX VIRUS 1; HYDROGEN BOND; NONHUMAN; PHARMACOPHORE; PREDICTION; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN INTERACTION; STRUCTURE ANALYSIS;

EID: 4344593122     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:jcam.0000030032.81753.b4     Document Type: Article

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