Validation of QSAR models

Great attention is always devoted to the validation of the QSAR models developed by the group. Paola Gramatica, who was member of the OECD Task Force for QSAR Principles (since the Setubal principles, 2002 and then to final OECD principles in Paris, 2004) has been involved in validation works for EU-JRC and OECD, has collaborated in the preparation of the Guidance document for OECD principles and has published papers and reports on validation (external, applicability domain, etc.) .). Recently the calculation of the Concordance Correlation Coefficient (CCC) of Lin for external validation of QSAR models has been proposed.

A.Tropsha, P.Gramatica, V. K. Gombar QSAR &Comb. Sci., 2003, 22, 69-77 [>900 citations into Sept.2016]. L. Eriksson et al. Environ. Health Perspectives 2003, 111, 1361. T. I. Netzeva et al. ATLA 2005, 33, 155. Vracko M. et al. SAR QSAR Environ. Res., 2006, 17, 265. P. Gramatica QSAR Comb.Sci. 2007, 26, 694[Most downloaded in 2007; >600 citations into Sept 2016]. Chirico and Gramatica JCIM, 2011, 51, 2320; JCIM, 2012, 52, 2044. P.Gramatica Mol. Inf., 2014, 33, 311. P.Gramatica, A.Sagion, JCIM 2016, 56, 1127.
Reports for EU and OECD: P. Gramatica, 2004 under QSARs/documents/public access