Hit discovery of potential CDK8 inhibitors and analysis of amino acid mutations for cancer therapy through computer-aided drug discovery

Table 3 Hits obtained from virtual screening procedures

Database	Number of compounds	Pharmacophore model filter	Drug-like molecules filter	Molecular docking filter
Model-1 (homology model)
CHEMBL32	2,186,411	247	13	0
MCULE	45,257,086	204	16	8
MolPort	4,843,718	345	4	0
ZINC	12,921,916	561	17	5
Total	65,209,131	1357	50	13
D173A
CHEMBL32	2,186,411	748	13	1
MCULE	45,257,086	281	31	5
MolPort	4,843,718	579	78	4
ZINC	12,921,916	611	32	1
Total	65,209,131	2219	154	11
D189N
CHEMBL32	2,186,411	258	69	1
MCULE	45,257,086	330	109	5
MolPort	4,843,718	303	101	5
ZINC	12,921,916	337	126	0
Total	65,209,131	1228	405	11
T196A
CHEMBL32	2,186,411	1290	108	10
MCULE	45,257,086	1447	81	1
MolPort	4,843,718	1392	86	1
ZINC	12,921,916	1581	91	3
Total	65,209,131	5710	366	15
T196D
CHEMBL32	2,186,411	1006	45	3
MCULE	45,257,086	526	69	4
MolPort	4,843,718	1306	127	3
ZINC	12,921,916	1251	115	2
Total	65,209,131	4089	356	12

ISSN: 2661-801X