42 6.85
0.41 0.06 26 6.35 5.95 6.31 −0.40 0.06 27 6.47 6.10 5.72 −0.37 0.05 28 6.48 6.42 0.96 −0.06 0.01 29 6.59 6.00 8.95 −0.59 0.09 30 6.66 6.50 2.40 −0.16 0.02 31 6.92 7.45 7.73 0.53 0.08 32 7.00 7.37 5.23 0.37 0.05 33 7.02 7.56 7.68 0.54 0.08 34 7.06 7.00 0.85 −0.06 0.01 35 7.11 7.54 5.98 0.43 0.06 36 7.20 6.20 13.89 −1.00 0.14 37 7.37 6.73 8.69 −0.64 0.09 38 7.58 7.39 2.50 −0.19 0.03 39 7.85 7.00 10.83 −0.85 0.12 40 7.89 7.86 0.32 −0.03 0.00 41 7.92 8.66 9.39 0.74 0.11 42 8.09 7.83 3.16 −0.26 0.04 43 8.13 7.73 4.95 −0.40 0.06 44 8.14 8.28 1.70 0.14 0.02 45 8.23 8.27 0.47 0.04 0.01 46 8.30 7.74 6.73 −0.56 0.08 47 8.51 8.49 0.27 −0.02 0.00 48 8.57 8.56 0.08 −0.01 0.00 Prediction set 49 4.35 4.15 4.58 0.20 0.05 50 4.89 4.22 13.72 0.67 0.17 51 5.00 5.60 12.00 −0.60 0.15 52 5.15 5.21
1.17 −0.06 0.02 53 5.48 4.94 9.94 0.54 0.14 54 5.66 5.60 1.05 0.06 0.01 55 5.89 6.30 6.96 −0.41 0.10 56 6.45 6.34 check details 1.65 0.11 0.03 57 6.96 7.01 0.72 −0.05 0.01 58 7.02 7.90 12.54 −0.88 0.22 59 7.72 7.90 2.33 −0.18 0.05 60 7.89 7.70 2.41 0.19 0.05 61 7.99 8.51 6.51 −0.52 0.13 62 8.11 7.73 4.75 0.39 0.10 63 8.24 7.78 5.56 0.46 0.11 64 8.55 8.70 1.75 −0.15 0.04 Test set 65 3.85 3.95 2.62 −0.10 0.03 66 4.47 4.47 0.11 0.00 0.00 67 5.00 5.60 12.00 −0.60 0.15 68 5.14 5.24 1.95 −0.10 0.03 69 5.24 4.85 7.42 0.39 0.10 70 5.44 4.70 13.61 0.74 0.19 71 5.59 6.84 selleck kinase inhibitor 22.36 −1.25 0.32 72 5.69 5.10 10.37 0.59 0.15 73 5.96 6.29 5.52 −0.33 0.08 74 6.66 6.01
9.79 0.65 0.17 75 7.04 6.62 6.02 0.42 0.11 76 7.23 8.01 10.79 −0.78 0.20 77 7.89 6.85 13.14 1.04 0.27 78 8.14 8.62 5.86 −0.48 0.12 79 8.30 8.28 0.30 0.03 0.01 Fig. 6 Plot of predicted log (1/EC50) obtained by L–M ANN against the experimental values a calibration and prediction set of molecules and b for test set Fig. 7 Plot of residuals obtained by L–M ANN against the experimental log (1/EC50) values a training set of molecules and b for test set Model validation and statistical parameters The applied internal (leave-group-out cross validation (LGO-CV)) and external (test set) validation methods were used for the predictive power of models. Terminal deoxynucleotidyl transferase The process was repeated for each compound in the data set.