| Autor: |
M. Hawkins, Douglas, C. Basak, Subhash, Mills, Denise |
| Zdroj: |
Journal of Chemical Information and Modeling; March 2003, Vol. 43 Issue: 2 p579-586, 8p |
| Abstrakt: |
When QSAR models are fitted, it is important to validate any fitted modelto check that it is plausible that its predictions will carry over to fresh data not used in the model fitting exercise. There are two standard ways of doing thisusing a separate hold-out test sample and the computationally much more burdensome leave-one-out cross-validation in which the entire pool of available compounds is used both to fit the model and to assess its validity. We show by theoretical argument and empiric study of a large QSAR data set that when the available sample size is smallin the dozens or scores rather than the hundreds, holding a portion of it back for testing is wasteful, and that it is much better to use cross-validation, but ensure that this is done properly. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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