Multiple automatic base selection: Protein-ligand docking based on incremental construction without manual intervention

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 4, 1997, Pages 369-384

  Rarey, Matthias ^a   Kramer, Bernd ^a   Lengauer, Thomas ^a  

^a FRAUNHOFER INSTITUTE FOR APPLIED INFORMATION TECHNOLOGY FIT   (Germany)

Author keywords

Conformational analysis; Drug design; Flexible docking; Molecular docking; Molecular flexibility; Protein ligand interaction

Indexed keywords

BINDING ENERGY; MOLECULAR MODELING; MOLECULES; PROTEINS; SITE SELECTION;

BASIS SELECTION; CONFORMATIONAL ANALYSIS; CONSTRUCTION METHOD; DRUG DESIGN; DRUG MOLECULES; FLEXIBLE DOCKING; INCREMENTAL CONSTRUCTION; MOLECULAR DOCKING; MOLECULAR FLEXIBILITY; PROTEIN-LIGAND INTERACTIONS;

LIGANDS;

LIGAND; PROTEIN;

ARTICLE; AUTOMATION; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; DRUG DESIGN; PROTEIN BINDING; REPRODUCIBILITY;

AUTOMATION; BINDING SITES; COMPUTER SIMULATION; DRUG DESIGN; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; PROTEINS; REPRODUCIBILITY OF RESULTS; SOFTWARE;

EID: 0031181870     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1007913026166     Document Type: Article

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