Journal
BIOINFORMATICS
Volume 31, Issue 12, Pages 2046-2048Publisher
OXFORD UNIV PRESS
DOI: 10.1093/bioinformatics/btv087
Keywords
-
Categories
Funding
- Russian Scientific Foundation [14-15-00449]
- Russian Science Foundation [14-15-00449] Funding Source: Russian Science Foundation
Ask authors/readers for more resources
A Summary: A new freely available web server site of metabolism predictor to predict the sites of metabolism (SOM) based on the structural formula of chemicals has been developed. It is based on the analyses of 'structure-SOM' relationships using a Bayesian approach and labelled multilevel neighbourhoods of atoms descriptors to represent the structures of over 1000 metabolized xenobiotics. The server allows predicting SOMs that are catalysed by 1A2, 2C9, 2C19, 2D6 and 3A4 isoforms of cytochrome P450 and enzymes of the UDP-glucuronosyl-transferase family. The average invariant accuracy of prediction that was calculated for the training sets (using leave-one-out cross-validation) and evaluation sets is 0.9 and 0.95, respectively.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available