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

Table 2

Information of statistical significance and predictive power presented in cost values measured in bits for top 10 hypotheses as a result of automated HypoGen pharmacophore generation process.

Hypothesis number	Total cost	Cost difference^a; (total cost-null cost)	Error	RMS	Correlation (𝑟)	Features^b
1	90.2017	168.4843	73.0296	1.0719	0.96906	HBA, HBA, HBD, and HyA
2	91.6361	167.0499	74.8623	1.1505	0.96423	HBA, HBA, HyA, and HyA
3	92.4311	166.2549	74.9287	1.1532	0.96414	HBA, HBA, HBD, and HyA
4	93.3537	165.3323	76.4684	1.2151	0.96002	HBA, HBA, HBD, and HyA
5	93.5794	165.1066	76.5881	1.2198	0.95971	HBA, HBA, HyA, and HyA
6	95.5213	163.1647	78.8279	1.3043	0.95376	HBA, HBA, HyA, and HyA
7	96.8603	161.8257	79.8688	1.34181	0.951035	HBA, HBD, HyA, and HyA
8	99.4115	159.4565	79.8688	1.34181	0.951035	HBA, HBD, HyA, and HyA
9	99.7217	158.9643	83.011	1.44906	0.942609	HBA, HBD, HyA, and HyA
10	99.7794	158.9066	83.1717	1.45431	0.942169	HBA, HBA, HBD, and HyA

aThe cost difference between null cost and total cost; null cost is 258.686 bits; fixed cost is 77.5618 bits; configuration cost is 15.4729 bits.
^bAbbreviation used for features: HBA: H-bond acceptor; HBD: H-bond donor; HyA: hydrophobic aliphatic.