TSCC: Two-Stage Combinatorial Clustering for virtual screening using protein-ligand interactions and physicochemical features

Table 4 T-test of distance between intra-cluster and inter-cluster compounds on each target protein. Descriptor was generated by converting the docked pose into protein-ligand in-teraction profile (α=0.01)

Target protein	Compound class	H₀	Average distance of intra-cluster compounds (Å)	Average distance of inter-cluster compounds (Å)	Std^a of distance of intra-cluster compounds	Std^a of distance of inter-cluster compounds	p-value
	DHFR	Reject	0.21	0.50	0.09	0.13	1.71E-58
	ESA	Reject	0.52	0.58	0.18	0.12	2.73E-03
DHFR	EST	Reject	0.52	0.63	0.21	0.13	7.51E-07
	NA	Reject	0.46	0.55	0.13	0.14	5.34E-23
	TK	Reject	0.38	0.51	0.16	0.13	8.03E-11
	DHFR	Pass	0.55	0.62	0.28	0.16	0.10111
	ESA	Reject	0.23	0.48	0.14	0.14	2.29E-31
ESA	EST	Pass	0.67	0.76	0.25	0.14	0.23105
	NA	Reject	0.33	0.59	0.24	0.20	1.51E-58
	TK	Reject	0.46	0.57	0.25	0.20	0.000121
	DHFR	Pass	0.55	0.57	0.21	0.14	4.01E-01
	ESA	Reject	0.25	0.42	0.13	0.12	7.04E-20
EST	EST	Reject	0.31	0.48	0.09	0.12	7.94E-39
	NA	Reject	0.40	0.46	0.15	0.15	1.46E-09
	TK	Reject	0.28	0.43	0.09	0.15	2.17E-29
	DHFR	Reject	0.35	0.68	0.22	0.25	3.46E-25
	ESA	Reject	0.59	0.71	0.28	0.24	2.91E-04
NA	EST	Reject	0.56	0.66	0.25	0.24	2.46E-04
	NA	Reject	0.17	0.73	0.07	0.20	0.00E+00
	TK	Reject	0.48	0.60	0.18	0.23	3.46E-07
	DHFR	Reject	0.42	0.62	0.13	0.10	9.80E-12
	ESA	Reject	0.16	0.52	0.07	0.13	9.99E-62
TK	EST	Pass	0.58	0.65	0.18	0.14	6.28E-02
	NA	Reject	0.40	0.53	0.11	0.15	2.92E-53
	TK	Reject	0.19	0.47	0.08	0.15	3.89E-64

ISSN: 1471-2164