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Table 5 Differentiation of bio-activities (pIC50), prediction inhibition, and residual of model 4

From: In silico studies of some 2-anilinopyrimidine derivatives as anti-triple-negative breast cancer agents

NamepIC50Predicted IC50Residual
14.264.19790.0621
2*4.074.1064− 0.0364
34.244.18180.0582
4*4.064.1625− 0.1025
54.134.17190.0419
64.194.16160.0284
74.114.2327− 0.1227
8*4.094.04290.0471
94.254.21480.0352
104.144.13860.0014
114.144.1807− 0.0407
12*4.354.20900.1400
13*4.294.6054− 0.3155
144.214.2225− 0.0125
154.674.65750.0125
164.214.18510.0249
174.204.17080.0292
184.284.2991− 0.0191
194.114.1178− 0.0078
204.114.1578− 0.0478
214.244.22040.0196
224.164.14880.0112
23*4.444.20920.2308
244.274.25340.0166
25*4.104.1705− 0.0704
26*4.604.1940− 0.1340
274.194.2215− 0.0315
284.164.14050.0195
294.214.20470.0053
30*4.774.65690.1131
  1. The compounds with an asterisk symbol (*) are the test set while the compounds without an asterisk symbol (*) are the train set