A fast virtual screening filter for cytochrome P450 3A4 inhibition liability of compound libraries

Quantitative Structure-Activity Relationships

Volumn 21, Issue 3, 2002, Pages 249-256

  Zuegge, Jochen ^a   Fechner, Uli ^a   Roche, Olivier ^a   Parrott, Neil J ^a   Engkvist, Ola ^b   Schneider, Gisbert ^a,c  

^a F HOFFMANN LA ROCHE LTD   (Switzerland)

^b CallistoGen AG   (Germany)

^c GOETHE UNIVERSITY   (Germany)

Author keywords

Cytochrome P450 3A4; Drug design; Molecular descriptor; Partial least squares; Virtual screening

Indexed keywords

DIGITAL LIBRARIES; DRUG INTERACTIONS; FORECASTING; LEAST SQUARES APPROXIMATIONS; MOLECULES; NETWORK ARCHITECTURE; NEURAL NETWORKS;

'CURRENT; COMPOUND LIBRARIES; CYTOCHROME P450-3A4; DATA SET; DRUG DESIGN; MOLECULAR DESCRIPTORS; PARTIAL LEAST-SQUARES; PREDICTION SYSTEMS; SCREENING APPLICATION; VIRTUAL SCREENING;

BIOACTIVITY;

CLOTRIMAZOLE; CYTOCHROME P450 3A4; ETOPOSIDE; ITRACONAZOLE; MIBEFRADIL; MICONAZOLE; MORPHINE; NICARDIPINE; RANITIDINE; RITONAVIR; TERFENADINE;

ARTICLE; DRUG ABSORPTION; DRUG DISTRIBUTION; DRUG EXCRETION; DRUG METABOLISM; DRUG STRUCTURE; FILTER; IC 50; PRIORITY JOURNAL; VALIDATION PROCESS;

EID: 0036686784     PISSN: 09318771     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3838(200208)21:3<249::AID-QSAR249>3.0.CO;2-S     Document Type: Article

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