RS-WebPredictor: A server for predicting CYP-mediated sites of metabolism on drug-like molecules

Bioinformatics

Volumn 29, Issue 4, 2013, Pages 497-498

  Zaretzki, Jed ^a,b   Bergeron, Charles ^c   Huang, Tao Wei ^b   Rydberg, Patrik ^d   Joshua Swamidass, S ^a   Breneman, Curt M ^b  

^a WASHINGTON UNIVERSITY SCHOOL OF MEDICINE   (United States)

^b Rensselaer Polytechnic Institute   (United States)

^c ALBANY COLLEGE OF PHARMACY AND HEALTH SCIENCES   (United States)

^d UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CINNARIZINE; CYTOCHROME P450; ISOENZYME;

ALGORITHM; ARTICLE; CHEMISTRY; COMPUTER PROGRAM; METABOLISM;

ALGORITHMS; CINNARIZINE; CYTOCHROME P-450 ENZYME SYSTEM; ISOENZYMES; SOFTWARE;

MLCS; MLOWN;

EID: 84874339356     PISSN: 13674803     EISSN: 14602059     Source Type: Journal    
DOI: 10.1093/bioinformatics/bts705     Document Type: Article

References (6)

1. Bergeron, C. et al. (2012) Fast bundle algorithm for multiple-instance learning. IEEE Trans Pattern Anal Mach Intell., 34, 1068-1079.
2. Kirchmair, J. et al. (2012) Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms. J. Chem. Inf.Model, 52, 617-648.
3. Nebert, D.W. and Russell, D.W. (2002) Clinical importance of the cytochromes P450. Lancet, 360, 1155-1162.
4. Rydberg, P. et al. (2010) The SMARTCyp cytochrome P450 metabolism predictions server. Bioinformatics, 26, 2988-2989.
5. Zaretzki, J. et al. (2011) RS-Predictor: a new tool for predicting sites of cytochrome P450-mediated metabolism applied to CYP 3A4. J. Chem. Inf. Model., 51, 1667-1689.
6. Zaretzki, J. et al. (2012) RS-Predictor models augmented with SMARTCyp reactivities: robust metabolic regioselectivity predictions for nine CYP isozymes. J. Chem. Inf. Model., 52, 1637-1659.