Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking

Journal of Medicinal Chemistry

Volumn 49, Issue 8, 2006, Pages 2417-2430

  De Graaf, Chris ^a   Oostenbrink, Chris ^a   Keizers, Peter H J ^a   Van Der Wijst, Tushar ^a   Jongejan, Aldo ^a   Vermeulen, Nico P E ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

AMIFLAMINE; AMIODARONE; AZELASTINE; BUFURALOL; BUNITROLOL; CARTEOLOL; CHLORPROMAZINE; CINNARIZINE; CITALOPRAM; CLOZAPINE; CYTOCHROME P450 2D6; DEBRISOQUINE; DESIPRAMINE; DEXTROMETHORPHAN; DIPHENHYDRAMINE; FLUOXETINE; IMIPRAMINE; METOPROLOL; MIANSERIN; NORTRIPTYLINE; PHENFORMIN; PROMETHAZINE; PROPRANOLOL; SPARTEINE; TAMOXIFEN; TERFENADINE; TIMOLOL; TOLTERODINE; VENLAFAXINE; WATER;

ALGORITHM; ARTICLE; CATALYSIS; DRUG SCREENING; DRUG STRUCTURE; PREDICTION;

CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; CYTOCHROME P-450 CYP2D6; DATABASES, PROTEIN; HUMANS; ISOENZYMES; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; STRUCTURE-ACTIVITY RELATIONSHIP; WATER;

EID: 33646107162     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm0508538     Document Type: Article

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