Evaluation of descriptors and classification schemes to predict cytochrome substrates in terms of chemical information.
Using a small database of defined substrates in humans for cytochrome P450 mixed function oxidases, a series of descriptors and classification methods were evaluated with respect to how well they correctly classified substrates. The descriptors ranged from structural keys to topological to electronic. A variety of classification schemes were examined in terms of their ability to point out which descriptors are important for predicting the cytochrome P450 specificity for a substrate. Results illustrate the relative effectiveness of the various kinds of descriptors and classification methods, as well as the value of using as well-defined data set as possible.
Block
John H
JH
Department of Pharmaceutical Sciences, College of Pharmacy, Oregon State University, Corvallis, OR, 97330, USA. John.Block@oregonstate.edu
Henry
Douglas R
DR
D003580:Cytochromes / Q000378:metabolism*; D004353:Drug Evaluation, Preclinical; D013379:Substrate Specificity
D003580:Cytochromes