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Table 3 Actual and predicted activities of the training set and the test set molecules with R1 and R2 fragment contributions.

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

    Fragment Contributions
Compound Actual pIC 50 Predicted pIC 50 R1 R2
4 5.39 5.23 0.39 0.40
5b 4.85 4.84 0.38 0.02
6a 5.07 4.86 0.02 0.40
7a 5.85 5.49 0.65 0.40
7b 5.25 5.11 0.65 0.02
8a 5.36 5.17 0.34 0.40
8b 4.92 4.79 0.34 0.02
9 6.24 6.27 1.44 0.40
9b 6.37 5.89 1.44 0.02
11 5.33 5.24 0.40 0.40
12 6.19 5.98 1.15 0.40
13 6.33 6.16 1.32 0.40
14 5.85 5.65 0.81 0.40
16 5.32 5.10 0.26 0.40
17 5.48 5.19 0.36 0.40
18 5.74 5.60 0.76 0.40
19 5.62 5.40 0.56 0.40
20 5.38 5.19 0.36 0.40
21 4.89 4.72 -0.12 0.40
22 5.68 5.40 0.56 0.40
25 6.17 5.97 1.14 0.40
26 5.82 5.67 0.83 0.40
27 5.51 5.50 0.66 0.40
28(temp) 6.66 6.64 1.80 0.40
30a 6.48 6.44 1.60 0.40
30b 6.11 6.06 1.60 0.02
31 6.17 6.24 1.41 0.40
32 5.82 5.78 0.94 0.40
33a 4.68 4.73 -0.11 0.40
34 4.85 4.74 -0.10 0.40
35 4.52 4.44 -0.40 0.40
Test set     
5a 5.27 5.22 0.38 0.40
6b 5.00 4.48 0.02 0.02
10 6.07 6.24 1.40 0.40
15 6.20 6.16 1.32 0.40
23 5.85 5.74 0.90 0.40
24 5.96 6.44 1.60 0.40
29 5.47 5.81 0.97 0.40
33b 4.72 4.35 -0.11 0.02