Methodological developments and strategies for a fast flexible superposition of drug-size molecules

Journal of Computer-Aided Molecular Design

Volumn 13, Issue 1, 1999, Pages 35-49

  Klebe, Gerhard ^a,b   Mietzner, Thomas ^a   Weber, Frank ^a  

^a BASF SE   (Germany)

^b PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

Knowledge based conformational search; Molecular similarity; Molecular superposition; Torsional library; Virtual screening

Indexed keywords

CONFORMATIONS; DIGITAL LIBRARIES; HYDROGEN BONDS; KNOWLEDGE BASED SYSTEMS;

COMPOUND LIBRARIES; CONFORMATIONAL SEARCH; KNOWLEDGE BASED; KNOWLEDGE-BASED CONFORMATIONAL SEARCH; MOLECULAR SHAPES; MOLECULAR SIMILARITY; MOLECULAR SUPERPOSITION; THROUGH PUT; TORSIONAL LIBRARY; VIRTUAL SCREENING;

MOLECULES;

DOPAMINE RECEPTOR; LIGAND; PEPTIDE LIBRARY; RECEPTOR PROTEIN;

ALGORITHM; ARTICLE; COMPUTER AIDED DESIGN; CONFORMATION; DATA BASE; DRUG SCREENING; HYDROGEN BOND; LIGAND BINDING; LIPOPHILICITY; MOLECULAR SIZE; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; STEREOCHEMISTRY;

EID: 0033020898     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008026702439     Document Type: Article

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