Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation

Author:

Baumann Désirée,Baumann Knut

Publisher

Springer Science and Business Media LLC

Subject

Library and Information Sciences,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Computer Science Applications

Reference72 articles.

1. Kubinyi H: QSAR and 3D QSAR in drug design. Part 1: methodology. Drug Discov Today. 1997, 2: 457-467. 10.1016/S1359-6446(97)01079-9.

2. Baumann K: Cross-validation as the objective function of variable selection. Trends Anal Chem. 2003, 22: 395-406. 10.1016/S0165-9936(03)00607-1.

3. Todeschini R, Consonni V: Handbook of Molecular Descriptors. 2002, Wiley-VCH, Berlin

4. Hastie T, Tibshirani R, Friedmann J: Elements of statistical Learning: Data Mining, Inference and Prediction. 2009, Springer, New York, 2

5. Mosteller F, Turkey J: Data Analysis, Including Statistics. The Handbook of Social Psychology. Edited by: Gardner L, Eliot A. 1968, Springer: Addison-Wesley, Reading, MA, USA, 109-112. 2

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