title: Probing small-molecule binding to cytochrome P450 2D6 and 2C9: An in silico protocol for generating toxicity alerts.
authors.affiliation: Institute of Molecular Pharmacy, Pharmacenter, University of Basel, Switzerland.
authors.forename: Gianluca
authors.initials: G
authors.lastname: Rossato
authors.forename: Beat
authors.initials: B
authors.lastname: Ernst
authors.forename: Martin
authors.initials: M
authors.lastname: Smiesko
authors.forename: Morena
authors.initials: M
authors.lastname: Spreafico
authors.forename: Angelo
authors.initials: A
authors.lastname: Vedani
mesh_terms: D001189:Aryl Hydrocarbon Hydroxylases / Q000737:chemistry* / Q000378:metabolism; D001665:Binding Sites; D065729:Cytochrome P-450 CYP2C9; D019389:Cytochrome P-450 CYP2D6 / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D017434:Protein Structure, Tertiary; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries / Q000138:chemical synthesis / Q000737:chemistry* / Q000633:toxicity
chemical_list: D054852:Small Molecule Libraries; C450260:CYP2C9 protein, human; D065729:Cytochrome P-450 CYP2C9; D001189:Aryl Hydrocarbon Hydroxylases; D019389:Cytochrome P-450 CYP2D6