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Table 5 Calculations of predicted R2

From: QSAR and molecular docking studies of novel 2,5-distributed-1,3,4-thiadiazole derivatives containing 5-phenyl-2-furan as fungicides against Phythophthora infestans

(Ypred − Yobs)(YpredYobs)2YmeanTrainYobsYmeanTr(YpredYmeanTrain)2
0.1092520.0119361.6928890.1472170.021673
0.0025326.41E-061.692889− 0.037750.001425
0.1157620.0134011.6928890.3582630.128353
0.3886860.1510771.692889− 1.080111.166627
−0.137710.0189651.692889− 0.768610.590761
−0.177360.0314561.6928890.0816280.006663
−0.425070.1806861.6928890.1312370.017223
−0.37330.1393531.6928890.0529660.002805
0.154460.0238581.692889−0.435210.189408
−0.478730.2291851.6928890.0506210.002562
  1. ∑(YpredYobs)2 = 0.799924
  2. ∑(YpredYMeanTrain)2 = 2.127501
  3. R2pred = (1 − 0.799924/2.127501) = 0.624008