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

Table 5

The estimated activity, interaction energy, and LigandFit scoring results of top ranked four compounds obtained from the combination of Hypo1 based virtual screening and molecular docking studies.

Name	Est. (nM)	Interaction energy; (kcal/mol)	LigScore1	LigScore2	-PLP1	-PLP2	-PMF
Compound_1	3.00	64.40	4.23	4.98	73.60	68.90	103.10
NSC_218342	31.40	65.39	4.93	4.25	61.42	59.79	83.91
NSC_24871	74.10	51.18	5.03	5.77	65.14	67.09	95.66
NSC_211930	82.00	57.30	6.17	6.23	79.00	71.43	75.76
NSC_84044	87.70	51.11	4.23	5.31	65.40	55.20	92.87
NSC_325657	93.80	55.47	5.84	6.16	75.72	73.50	106.54
NSC_343659	94.50	59.16	4.41	4.47	51.82	53.26	82.51
SB_01794	160.00	46.36	3.67	4.04	53.22	56.12	107.10