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Table 1 Actual and computed pIC50 values of 4,6-diaryl-2-pyrimidinamine series against HUVEC cancer cell line

From: Chemo-informatics activity prediction, ligand based drug design, Molecular docking and pharmacokinetics studies of some series of 4, 6-diaryl-2-pyrimidinamine derivatives as anti-cancer agents

S/no Formula pIC50 Pred pIC50 Residual
1b 5.55 5.63  − 0.08
2a 5.42 5.61  − 0.19
3a 4.22 4.41  − 0.19
4a 4.66 4.62 0.04
5a 4.72 4.75  − 0.03
6a 5.60 5.56 0.04
7a 5.64 5.49 0.15
8b 5.15 4.91 0.24
9a 4.97 5.34  − 0.37
10a 5.13 4.98 0.15
11a 4.99 5.08  − 0.09
12a 4.33 4.45  − 0.12
13a 5.3 5.38  − 0.08
14a 5.33 5.21 0.12
15a 5.17 5.15 0.02
16a 5.34 5.41  − 0.07
17a 5.33 5.19 0.14
18a 5.33 5.17 0.16
20b 5.68 5.60 0.08
21a 5.51 5.43 0.08
22a 5.33 5.18 0.15
23b 5.27 5.59  − 0.32
24a 5.35 5.48  − 0.13
25a 5.34 5.11 0.23
26a 5.11 5.02 0.09
27b 4.13 4.71  − 0.58
28a 5.52 5.72  − 0.2
29b 5.62 5.43 0.19
30b 5.60 5.20 0.4
  1. aTraining set
  2. bTest set