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

Table 1

Statistical parameters from the validation of the pharmacophore model by mean of decoy set.

Number	Parameters	Values
1	Total number of molecules in database (𝐷)	2,000
2	Total number of active molecules in database (𝐴)	20
3	Total number of hit molecules from database (Ht)	26
4	Total number of active molecules in hit list (Ha)	18
5	% yield of actives [(Ha/𝐴) 100]	69.23
6	% ratio of actives in the hit list [(Ha/𝐴)×100]	90
7	Enrichment factor (EF) [(Ha×𝐷)/(Ht×𝐴)]	69.23
8	False negatives [𝐴−Ha]	2
9	False positives [Ht−Ha]	8
10	GH score^a (goodness of hit list)	0.73

^a[(Ha/4Ht𝐴)(3𝐴+Ht)×[1−(Ht−Ha)/(𝐷−𝐴)]].