Welcome to the Optibrium Community





Forgot login?
Register

Forum

Search Forum

Welcome, Guest
Please Login or Register.    Lost Password?

Recent publications with StarDrop P450 models
(1 viewing) (1) Guest
General discussions about using StarDrop. Please use one of the other forums for more specific issues.
#141
Recent publications with StarDrop P450 models
patrik
Fresh Boarder
Posts: 1
graphgraph
User Offline Click here to see the profile of this user
Karma: 0
Two recent publications which might be of interest.
Both evaluate StarDrop's P450 models and compare to other models. And it comes it quite good in both papers.

Evaluation of Three State-of-the-art Metabolite Prediction Software Packages (Meteor, MetaSite, and StarDrop) through Independent and Synergistic Use
Drug Metabolism and Disposition, 2001
dmd.aspetjournals.org/content/early/2011/08/10/dmd.111.039982

RS-Predictor: A New Tool for Predicting Sites of Cytochrome P450-Mediated Metabolism Applied to CYP 3A4
J. Chem. Inf. Model., 2011, 51 (7), pp 1667–1689
pubs.acs.org/doi/abs/10.1021/ci2000488
 
Last Edit: 2011/08/17 08:41 By patrik.
The administrator has disabled public write access.
Patrik Rydberg
Associate Director, Computational Chemistry
Optibrium Ltd.
#230
Re:Recent publications with StarDrop P450 models
zaretj
Fresh Boarder
Posts: 1
graphgraph
User Offline Click here to see the profile of this user
Karma: 0
A followup RS-Predictor paper that builds upon the initial work cited above compares StarDrop 2C9, 2D6 and 3A4 models against those of RS-Predictor, SMARTCyp, and the P450 SOM Prediction Module of Schrödinger.

StarDrop's P450 models do quite well, especially on a set of 38 in-house 3A4 substrates provided by a collaborating major pharmaceutical company.

RS-Predictor Models Augmented with SMARTCyp Reactivities: Robust Metabolic Regioselectivity Predictions for Nine CYP Isozymes
pubs.acs.org/doi/full/10.1021/ci300009z
 
The administrator has disabled public write access.
Go to topPage: 1
Latest Forums

Read more >