Multi-conformational ligand representation in 4D-QSAR: Reducing the bias associated with ligand alignment

Quantitative Structure-Activity Relationships

Volumn 19, Issue 2, 2000, Pages 149-161

  Vedani, Angelo ^a   McMasters, Daniel R ^a   Dobler, Max ^b  

^a Biographics Laboratory 3R   (Switzerland)

^b ETH ZURICH   (Switzerland)

Author keywords

4D QSAR; Genetic algorithm; Induced fit simulation; Multi conformational ligand representation; Quasi atomistic receptor models

Indexed keywords

BIOACTIVITY; COMPUTATIONAL CHEMISTRY; CONFORMATIONS; FLIP FLOP CIRCUITS; GALAXIES; HYDROGEN BONDS; LIGANDS; MOLECULES;

4D-QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; ATOMISTICS; COMPUTATIONAL RESEARCHES; INDUCED FIT; INDUCED-FIT SIMULATION; LIGAND MOLECULES; MULTI-CONFORMATIONAL LIGAND REPRESENTATION; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUASI-ATOMISTIC RECEPTOR MODEL; RECEPTOR MODELING;

GENETIC ALGORITHMS;

AROMATIC HYDROCARBON RECEPTOR; DOPAMINE BETA MONOOXYGENASE; LIGAND; SOLVENT;

ALGORITHM; ARTICLE; HYDROGEN BOND; HYDROPHOBICITY; LIGAND BINDING; MATHEMATICAL MODEL; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 0034010498     PISSN: 09318771     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3838(200004)19:2<149::AID-QSAR149>3.0.CO;2-9     Document Type: Article

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