Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450

Expert Opinion on Drug Metabolism and Toxicology

Volumn 4, Issue 5, 2008, Pages 513-527

  Stjernschantz, Eva ^a   Vermeulen, Nico P E ^a   Oostenbrink, Chris ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

Binding affinity; Binding free energy; CYP; Docking; In silico; Machine learning; Metabolite formation; Molecular dynamics; Pharmacophore; Polymorphism; QSAR; Scoring; Selectivity

Indexed keywords

BROMFENAC; CERIVASTATIN; CISAPRIDE; CYTOCHROME P450; MIBEFRADIL; NEFAZODONE; PIRPROFEN; TERFENADINE;

BINDING AFFINITY; CATALYSIS; COMPUTER MODEL; COMPUTER PREDICTION; DRUG BINDING; DRUG INCOMPATIBILITY; DRUG METABOLISM; DRUG SELECTIVITY; DRUG TARGETING; ENZYME ACTIVE SITE; ENZYME INHIBITION; ENZYME MECHANISM; ENZYME SPECIFICITY; ENZYME STRUCTURE; ENZYME SUBSTRATE COMPLEX; GENETIC POLYMORPHISM; HUMAN; INTERMETHOD COMPARISON; LIGAND BINDING; MACHINE LEARNING; METABOLITE; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PROTEIN FUNCTION; PROTEIN INTERACTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REVIEW; SEQUENCE HOMOLOGY; STRUCTURE ANALYSIS; SUPPORT VECTOR MACHINE;

ANIMALS; BIOTRANSFORMATION; CATALYSIS; CYTOCHROME P-450 ENZYME SYSTEM; FORECASTING; HUMANS; PHARMACEUTICAL PREPARATIONS; PROTEIN BINDING; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 45949107967     PISSN: 17425255     EISSN: None     Source Type: Journal    
DOI: 10.1517/17425255.4.5.513     Document Type: Review

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