Journal of Computational Medicine

Research Article

Combined 3D QSAR Based Virtual Screening and Molecular Docking Study of Some Selected PDK-1 Kinase Inhibitors

Table 3

Experimental biological data and estimated IC50 of training set molecules based on pharmacophore model Hypo1.
Compound no IC50 value (nM)Error UncertaintyFit value
ExperimentalExpected
132.4 28.60
254.9 28.29
3914 27.83
42420 27.67
540130 26.86
66739 27.40
791110 26.94
8110290 26.52
9150230 26.61
102601000 25.97
11380160 26.71
125301100 25.94
136701000 25.97
14690420 26.36
151200390 26.39
16750027000 25.55
171600021000 24.65
182400021000 24.65
193800021000 24.65
205200093000 24.01
216500021000 24.05