3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands

Journal of Computer-Aided Molecular Design

Volumn 14, Issue 4, 2000, Pages 341-353

  Lozano, Juan José ^a,b   Pastor, Manuel ^c   Cruciani, Gabriele ^c   Gaedt, Katrin ^a   Centeno, Nuria B ^a,b   Gago, Federico ^d   Sanz, Ferran ^a,e  

^a INST MUNIC D INVESTIGACIO MEDICA   (Spain)

^b UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^c UNIVERSITY OF PERUGIA   (Italy)

^d UNIVERSITY OF ALCALÁ   (Spain)

^e UNIVERSITAT POMPEU FABRA   (Spain)

Author keywords

3D QSAR; AUTODOCK; COMBINE; Cooked food heterocyclic amines; Cytochrome P450 1A2; Docking simulation; GRID GOLPE

Indexed keywords

AMINES; COMPUTATIONAL CHEMISTRY; ENZYME ACTIVITY; MOLECULAR GRAPHICS;

3D-QSAR; AUTODOCK; COOKED FOOD; COOKED FOOD HETEROCYCLIC AMINE; CYTOCHROME P450 1A2; CYTOCHROMES P450; DOCKING SIMULATIONS; GRID/GOLPE; HETEROCYCLIC AMINES; LIGAND-RECEPTOR COMPLEX;

LIGANDS;

HETEROCYCLIC AMINE; LIGAND; PHENACETIN O DEETHYLASE; RECEPTOR;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; COMPUTER PROGRAM; CONFORMATION; CONTROLLED STUDY; ENZYME ACTIVITY; HUMAN; INTERMETHOD COMPARISON; LIGAND BINDING; MOLECULAR MODEL; ORIENTATION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEPTOR BINDING;

EID: 0034050042     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008164621650     Document Type: Article

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