Roy et al. On Two Novel Parameters for Validation of Predictive QSAR Models. Molecules, 2009, 14, 1660-1701 英文参考文献.docVIP

Molecules 2010, 15, 604-605; doi:10.3390/moleculeOPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Correction Roy et al. On Two Novel Parameters for Validation of Predictive QSAR Models. Molecules, 2009, 14, 1660-1701 Partha Pratim Roy, Somnath Paul, Indrani Mitra and Kunal Roy * Drug Theoretics and Cheminformatics Lab, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India; E-Mails: partha_chemju@yahoo.co.in (P.P.R.); somnath_juph@yahoo.co.in (S.P.); indranimitra06@ (I.M.) * Author to whom correspondence should be addressed; E-Mails: kunalroy_in@ or kroy@pharma.jdvu.ac.in; Fax: +91-33-2837 1078. Received: 25 January 2010 / Published: 26 January 2010 The authors wish to make the following corrections to this paper [1]: Abstract: The sentence “The parameter rm2(overall) penalizes a model for large differences between observed and predicted values of the compounds of the whole set (considering both training and test sets) while the parameter Rp2 penalizes model R2 for large differences between determination coefficient of nonrandom model and square of mean correlation coefficient of random models in case of a randomization test.” should read as: The parameter rm2(overall) penalizes a model for large differences between observed and predicted values of the compounds of the whole set (considering both training and test sets) while the parameter Rp2 penalizes model R2 for a small difference between determination coefficient of nonrandom model and square of mean correlation coefficient of random models in case of a randomization test. Section : The sentence “We have used a parameter Rp2 [32] in the present paper, which penalizes the model R2 for the difference between squared mean correlation coefficient (Rr2) of randomized models and