Impact of plasticity and flexibility on docking results for cytochrome P450 2D6: A combined approach of molecular dynamics and ligand docking

Journal of Medicinal Chemistry

Volumn 51, Issue 23, 2008, Pages 7469-7477

  Hritz, Jozef ^a   De Ruiter, Anita ^a   Oostenbrink, Chris ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CODEINE; CYTOCHROME P450 2D6; DEXTROMETHORPHAN; LIGAND; PHENYLALANINE; VENLAFAXINE;

ARTICLE; BINDING AFFINITY; COMPUTER PREDICTION; DECISION TREE; DIAGNOSTIC ACCURACY; ENZYME ACTIVE SITE; ENZYME SUBSTRATE COMPLEX; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; NONHUMAN; PROTEIN CONFORMATION; PROTEIN STRUCTURE; REPRODUCIBILITY; SIMULATION; SITE OF METABOLISM;

3,4-METHYLENEDIOXYAMPHETAMINE; CATALYTIC DOMAIN; CHLORPROMAZINE; COMPUTER SIMULATION; COUMARINS; CYTOCHROME P-450 CYP2D6; LIGANDS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PROPRANOLOL; STEREOISOMERISM; TAMOXIFEN;

EID: 57349106476     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm801005m     Document Type: Article

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