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Table 6 Actual and predicted activities for the training set and the test set by HQSAR model.

From: In Silico Quantitative Structure-Activity Relationship Studies on P-gp Modulators of Tetrahydroisoquinoline-Ethyl-Phenylamine Series

Compound Actual pIC50 Predicted pIC50
4 5.39 5.23
5b 4.85 4.84
6a 5.07 4.86
7a 5.85 5.49
7b 5.25 5.11
8a 5.36 5.17
8b 4.92 4.79
9 6.24 6.27
9b 6.37 5.89
11 5.33 5.39
12 6.19 6.21
13 6.33 6.34
14 5.85 5.77
16 5.32 5.37
17 5.48 5.51
18 5.74 5.57
19 5.62 5.63
20 5.38 5.38
21 4.89 4.92
22 5.68 5.63
25 6.17 6.10
26 5.82 5.92
27 5.51 5.42
28(temp) 6.66 6.62
30a 6.48 6.52
30b 6.11 6.14
31 6.17 6.07
32 5.82 5.96
33a 4.68 4.53
34 4.85 4.78
35 4.52 4.58
Test set   
5a 5.27 5.27
6b 5.00 4.99
10 6.07 5.98
15 6.20 6.06
23 5.85 5.25
24 5.96 6.21
29 5.47 5.53
33b 4.72 4.31