An automated method for predicting the positions of hydrogen-bonding atoms in binding sites

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 3, 1997, Pages 229-242

  Mills, J E J ^a   Perkins, T D J ^a   Dean, P M ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Drug design; Geometry of intermolecular interactions; Ligand receptor interaction; Molecular superposition; Receptor model

Indexed keywords

ATOMS; BINDING SITES; CRYSTAL ATOMIC STRUCTURE; LIGANDS; MOLECULES; PROTEINS; SIMULATED ANNEALING;

AUTOMATED METHODS; BINDING-SITES; DRUG DESIGN; GEOMETRY OF INTERMOLECULAR INTERACTION; INTERMOLECULAR INTERACTIONS; LIGAND-PROTEIN BINDING; LIGAND-RECEPTOR INTERACTIONS; MOLECULAR SUPERPOSITION; RECEPTOR MODELING; STRUCTURE OF A MOLECULE;

HYDROGEN BONDS;

ANTITHROMBIN; FOLIC ACID; LIGAND; METHOTREXATE; N(ALPHA) TOSYL (3 AMIDINOPHENYL)ALANINE PIPERIDIDE; N(ALPHA)-TOSYL-(3-AMIDINOPHENYL)ALANINE PIPERIDIDE; PIPERIDINE DERIVATIVE; THERMOLYSIN; THIORPHAN; THROMBIN;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; HYDROGEN BOND; PROTEIN TERTIARY STRUCTURE; STEREOISOMERISM;

ANTITHROMBINS; BINDING SITES; COMPUTER SIMULATION; FOLIC ACID; HYDROGEN BONDING; LIGANDS; METHOTREXATE; MODELS, MOLECULAR; PIPERIDINES; PROTEIN STRUCTURE, TERTIARY; SOFTWARE; STEREOISOMERISM; THERMOLYSIN; THIORPHAN; THROMBIN;

EID: 0031133346     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1007900527102     Document Type: Article

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