Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1180540 | Chemometrics and Intelligent Laboratory Systems | 2007 | 10 Pages |
Abstract
Four regression methods are used to fit QSAR models for a large set of juvenile hormone mimetic compounds, using a diverse set of descriptors. The proper application of cross-validation is summarized and applied to both the model selection and verification steps, with comparison to the use of a holdout sample. Implementation of the evaluation of a model's predictive ability at the correct point in the procedure is emphasized. A recent regression methodology, the elastic net, is shown to produce a reduced set of predictors while retaining predictive ability.
Related Topics
Physical Sciences and Engineering
Chemistry
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Authors
Jessica J. Kraker, Douglas M. Hawkins, Subhash C. Basak, Ramanathan Natarajan, Denise Mills,