Discovery of novel 1,2,3-triazole derivatives as anticancer agents using QSAR and in silico structural modification

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Table 3 Summary of QSAR models and their predictive performances against four cancer cell line

Cell line	Equation	N	R _Tr	RMSE_Tr	R _CV	RMSE_CV
HuCCA-1	pIC ₅₀ = −84.0157(R5e+) + 1.0288(nArCOOR) + 0.8738	13	0.9597	0.1603	0.8957	0.2562
HepG2	pIC ₅₀ = 0.0784(RDF105 m) + 5.1878 (MATS7 m) − 1.7524	24	0.7537	0.4006	0.6724	0.4526
A549	pIC ₅₀ = 1.5979(MATS8v) + 0.9251(nARCOOR) − 1.7829	16	0.8673	0.2390	0.5958	0.4211
MOLT-3	pIC ₅₀ = 1.0649(Lop) + 10.3977(R7 m) − 5.6832	20	0.8936	0.1714	0.8430	0.2070

pIC₅₀ is the concentration of compound required for 50 % inhibition of cell growth
N number of data set, R _Tr correlation coefficient of the training set, RMSE _Tr root mean square error of the training set, R _CV correlation coefficient of leave-one-out cross validation (LOO-CV) of the testing set, RMSE _CV root mean square error LOO-CV of the testing set