TY - JOUR
T1 - RS-WebPredictor
T2 - a server for predicting CYP-mediated sites of metabolism on drug-like molecules
AU - Zaretzki, J.
AU - Bergeron, C.
AU - Huang, T.-W.
AU - Rydberg, Patrik
AU - Joshua Swamidass, S.
AU - Breneman, C.M.
PY - 2013/2/15
Y1 - 2013/2/15
N2 - Regioselectivity-WebPredictor (RS-WebPredictor) is a server that predicts isozyme-specific cytochrome P450 (CYP)-mediated sites of metabolism (SOMs) on drug-like molecules. Predictions may be made for the promiscuous 2C9, 2D6 and 3A4 CYP isozymes, as well as CYPs 1A2, 2A6, 2B6, 2C8, 2C19 and 2E1. RS-WebPredictor is the first freely accessible server that predicts the regioselectivity of the last six isozymes. Server execution time is fast, taking on average 2s to encode a submitted molecule and 1s to apply a given model, allowing for high-throughput use in lead optimization projects.Availability: RS-WebPredictor is accessible for free use at http://reccr.chem.rpi.edu/ Software/RS-WebPredictor.
AB - Regioselectivity-WebPredictor (RS-WebPredictor) is a server that predicts isozyme-specific cytochrome P450 (CYP)-mediated sites of metabolism (SOMs) on drug-like molecules. Predictions may be made for the promiscuous 2C9, 2D6 and 3A4 CYP isozymes, as well as CYPs 1A2, 2A6, 2B6, 2C8, 2C19 and 2E1. RS-WebPredictor is the first freely accessible server that predicts the regioselectivity of the last six isozymes. Server execution time is fast, taking on average 2s to encode a submitted molecule and 1s to apply a given model, allowing for high-throughput use in lead optimization projects.Availability: RS-WebPredictor is accessible for free use at http://reccr.chem.rpi.edu/ Software/RS-WebPredictor.
UR - http://www.scopus.com/inward/record.url?scp=84874339356&partnerID=8YFLogxK
U2 - 10.1093/bioinformatics/bts705
DO - 10.1093/bioinformatics/bts705
M3 - Journal article
C2 - 23242264
AN - SCOPUS:84874339356
SN - 1367-4803
VL - 29
SP - 497
EP - 498
JO - Bioinformatics
JF - Bioinformatics
IS - 4
ER -