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External Evaluation of QSAR Models, in Addition to Cross‐Validation: Verification of Predictive Capability on Totally New Chemicals

2014; Wiley; Volume: 33; Issue: 4 Linguagem: Inglês

10.1002/minf.201400030

1868-1751

Paola Gramatica,

Chemistry and Chemical Engineering

Molecular InformaticsVolume 33, Issue 4 p. 311-314 Correspondence External Evaluation of QSAR Models, in Addition to Cross-Validation: Verification of Predictive Capability on Totally New Chemicals by Paola Gramatica, Corresponding Author by Paola Gramatica [email protected] QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Via Dunant 3, 21100, Varese, ItalyQSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Via Dunant 3, 21100, Varese, ItalySearch for more papers by this author by Paola Gramatica, Corresponding Author by Paola Gramatica [email protected] QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Via Dunant 3, 21100, Varese, ItalyQSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Via Dunant 3, 21100, Varese, ItalySearch for more papers by this author First published: 15 April 2014 https://doi.org/10.1002/minf.201400030Citations: 73Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Graphical Abstract References 1M. Gütlein, C. Helma, A. Karwath, S. Kramer, Mol. Inf. 2013, 32, 516– 528. 2H. Kubinyi, A. H. Fred, T. Mietzner, J. Med. Chem. 1998, 41, 2553– 2564. 3H. Kubinyi, Quant. Struct-Act. Relat. 2002, 21, 348– 356 4A. Golbraikh, A. Tropsha, J. Mol. Graph. Model. 2002, 20, 269– 276. 5A. Tropsha, P. Gramatica, V. K. Gombar, QSAR Comb. Sci. 2003, 22, 69– 77. 6K. Baumann, TrAC 2003, 22, 395– 406. 7D. M. Hawkins, S. C. Basak, D. Mills, J. Chem. Inf. Comput. Sci. 2003, 43, 579– 586. 8D. M. Hawkins, J. Chem. Inf. Comput. Sci. 2004, 44, 1– 12. 9K. Baumann, N. Stiefl, J. Comput-Aid. Mol. Design 2004, 18, 549– 562. 10P. Gramatica, QSAR Comb. Sci. 2007, 26, 694– 701. 11A. Tropsha, A. Golbraikh, Curr. Pharm. Des. 2007, 13, 3494– 3504. 12A. Tropsha, Mol. Inf. 2010, 29, 476– 488. 13K. H. Esbensen, P. Geladi, J. Chemom. 2010; 24, 168– 187. 14T. M. Martin, P. Harten, D. M. Young, E. N. Muratov, A. Golbraikh, H. Zhu, A. Tropsha, J. Chem. Inf. Model. 2012, 52, 2570– 2578. 15N. Chirico, P. Gramatica, J. Chem. Inf. Model. 2011, 51, 2320– 2335. 16N. Chirico, P. Gramatica, J. Chem. Inf. Model. 2012, 52, 2044– 2058. 17P. Gramatica, S. Cassani, P. P. Roy, S. Kovarich, C. W. Yap, E. Papa, Mol. Inf. 2012, 31, 817– 835. 18P. Gramatica, N. Chirico, E. Papa, S. Cassani, S. Kovarich, J. Comput. Chem. 2013, 34, 2121– 2132. 19OECD Principles 2004; http://www.oecd.org/dataoecd/33/37/37849783.pdf (accessed 02/02/2014 20Guidance Document on the Validation of (Quantitative) Structure-Activity Relationships Models ENV/JM/MONO(2007)2; http://search.oecd.org/officialdocuments/displaydocumentpdf/?doclanguage=en&cote=env/jm/mono%282007 %292 (accessed 02/02/2014). Citing Literature Volume33, Issue4April 2014Pages 311-314 ReferencesRelatedInformation