4.4 Article

Evaluation of descriptors and classification schemes to predict cytochrome substrates in terms of chemical information

期刊

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
卷 22, 期 6-7, 页码 385-392

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SPRINGER
DOI: 10.1007/s10822-008-9176-9

关键词

cytochrome substrates; data mining; E-state indices; simple decision tree; K-nearest neighbor (K-NN); logistic regression; molecular properties; Naive-Bayes; ripper; structural keys; support vector machine (SVM); topological indices

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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.

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