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

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Abstract

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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Authors and Affiliations

  1. Department of Pharmaceutical Sciences, College of Pharmacy, Oregon State University, Corvallis, OR, 97330, USA

    John H. Block

  2. BIOSAR Research, San Leandro, CA, 94577, USA

    Douglas R. Henry

Authors
  1. John H. Block
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  2. Douglas R. Henry
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Correspondence to John H. Block.

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Block, J.H., Henry, D.R. Evaluation of descriptors and classification schemes to predict cytochrome substrates in terms of chemical information. J Comput Aided Mol Des 22, 385–392 (2008). https://doi.org/10.1007/s10822-008-9176-9

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  • DOI: https://doi.org/10.1007/s10822-008-9176-9

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