Computer-aided prediction of rodent carcinogenicity by PASS and CISOC-PSCT
Lagunin A, Filimonov D, Zakharov A, Xie W, Huang Y, Zhu F, Shen T, Yao J, Poroikov V
QSAR and Combinatorial Science - vol. 28 806-810 (2009)
QSAR and Combinatorial Science
Computer-aided prediction of rodent carcinogenicity for the external test set consisting of 293 chemicals was performed by PASS (Prediction of Activity Spectra for Substances) and by CISOC-PSCT. The set included 64 carcinogens from ISS Carcinogens Data Bank and 229 noncarcinogens from the Prestwick Chemical Library. We calculated the accuracy of carcinogenicity prediction by PASS and CISOC-PSCT in apart, and by the two programs together (the consensus model). Sensitivity, specificity and accuracy (concordance) were calculated for the external test set by PASS (0.81, 0.74, 0.76), by CISOC-PSCT (0.36, 0.89, 0.77) and by the consensus model (0.69, 0.86, 0.83). Thus, taking into account the prediction results of two computer programs for rodent carcinogenicity the consensus model increases the accuracy of prediction.