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

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

Cell line Equation N R Tr RMSETr R CV RMSECV
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
  1. pIC50 is the concentration of compound required for 50 % inhibition of cell growth
  2. 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