Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal

Journal of Computer-Aided Molecular Design

Volumn 10, Issue 2, 1996, Pages 123-132

  Gschwend, Daniel A ^a   Kuntz, Irwin D ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Configurational sampling; Ligand docking; Molecular recognition; Structure based drug design

Indexed keywords

COMPLEXATION; DOCKING; DOCKS; HYDRAULIC STRUCTURES; MOLECULAR MODELING; RIGID STRUCTURES;

CONFIGURATIONAL SAMPLING; LIGAND DOCKING; MINIMISATION; MOLECULAR COMPONENTS; MOLECULAR DOCKING; OPTIMISATIONS; RECEPTOR-LIGAND COMPLEX; RIGID BODY; SAMPLING CONDITIONS; STRUCTURE BASED DRUG DESIGNS;

LIGANDS;

ENZYME; LIGAND;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; DRUG DESIGN; METABOLISM; PROBABILITY; PROTEIN CONFORMATION;

ALGORITHMS; DRUG DESIGN; ENZYMES; LIGANDS; MODELS, MOLECULAR; PROBABILITY; PROTEIN CONFORMATION;

EID: 0030120054     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF00402820     Document Type: Article

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