Computational insight to design new potential hepatitis C virus NS5B polymerase inhibitors with drug-likeness and pharmacokinetic ADMET parameters predictions

Ejeh, Stephen; Uzairu, Adamu; Shallangwa, Gideon A.; Abechi, Stephen E.

doi:10.1186/s43094-021-00373-6

Future Journal of Pharmaceutical Sciences

Table 3 The PubChem compound ID (CID), EC₅₀, pEC₅₀, predicted pEC₅₀, and residual of the entire datasets

From: Computational insight to design new potential hepatitis C virus NS5B polymerase inhibitors with drug-likeness and pharmacokinetic ADMET parameters predictions

ID	PubChem CID	EC₅₀ [µM]	pEC₅₀	Predicted pEC₅₀	Residual
Training set compounds
2	118728148	0.020	7.699	7.720	− 0.021
3	118730993	0.011	7.959	8.091	− 0.132
4	118730994	0.010	8.000	8.036	− 0.036
5	118730995	0.013	7.886	7.876	0.010
6	118730996	0.008	8.097	8.174	0.077
7	118730997	0.015	7.824	7.790	0.034
8	118730999	0.009	8.046	8.232	− 0.186
9	118731000	0.013	7.886	7.500	0.386
10	118731179	0.020	7.699	7.615	0.084
11	118731180	0.053	7.276	7.348	− 0.072
12	118731181	0.022	7.658	7.627	0.031
13	118731182	0.089	7.051	7.263	− 0.212
14	118731184	0.012	7.921	7.706	0.215
15	118731185	0.006	8.222	8.511	− 0.289
16	118731186	0.002	8.699	8.113	0.586
17	118731187	0.005	8.301	8.291	0.010
19	118731189	0.007	8.155	8.215	− 0.06
21	118731191	0.005	8.301	8.327	− 0.026
22	118731192	0.003	8.523	8.665	− 0.142
23	118731193	0.012	7.921	7.975	− 0.054
24	118731194	0.044	7.357	7.628	− 0.271
26	118731196	0.006	8.222	7.555	0.667
27	118731197	0.036	7.444	7.697	− 0.253
31	118731202	0.004	8.398	8.119	0.279
32	118731203	0.004	8.398	8.460	− 0.062
33	118731204	0.004	8.398	8.280	0.118
35	118731206	0.005	8.301	7.944	0.357
36	118731207	0.005	8.301	8.239	0.062
37	118731208	0.005	8.301	8.630	− 0.329
38	118731209	0.006	8.222	8.122	0.100
39	118731210	0.016	7.796	7.739	0.057
41	118731212	0.013	7.886	7.743	0.143
42	118731213	0.005	8.301	8.000	0.301
43	118731214	0.018	7.745	7.628	0.117
44	118731216	0.006	8.222	8.215	0.007
46	118731218	0.015	7.824	7.720	0.104
47	118731219	0.012	7.921	7.769	0.152
49	118731221	0.013	7.886	7.807	0.079
50	118731222	0.050	7.301	7.455	− 0.154
58	118731232	0.017	7.770	7.689	0.081
61	118731235	0.012	7.921	7.920	0.001
63	118731237	0.016	7.796	7.861	− 0.065
64	118731238	0.023	7.638	7.420	0.218
65	118731240	0.003	8.523	8.722	− 0.199
66	118731241	0.017	7.770	7.659	0.111
67	118731242	0.050	7.301	7.316	− 0.015
68	118731243	0.026	7.585	7.432	0.153
70	118731245	0.055	7.260	7.085	0.175
71	118731246	0.330	6.481	6.802	− 0.321
72	118731248	0.027	7.569	7.493	0.076
74	118731250	0.031	7.509	7.636	− 0.127
75	118731251	0.030	7.523	7.749	− 0.226
76	118731252	0.040	7.398	7.459	− 0.061
77	118731376	0.390	6.409	7.774	− 1.365
79	118731379	0.014	7.854	7.924	− 0.07
Test set compounds
1	118728143	0.013	7.886	8.223	− 0.337
18	118731188	0.005	8.301	8.132	0.169
20	118731190	0.012	7.921	7.829	0.092
25	118731195	0.018	7.745	7.760	− 0.015
28	118731198	0.082	7.086	7.281	− 0.195
29	118731200	0.012	7.921	8.190	− 0.269
30	118731201	0.003	8.523	8.637	− 0.114
34	118731205	0.005	8.301	8.386	− 0.085
40	118731211	0.011	7.959	8.045	− 0.086
45	118731217	0.009	8.046	7.862	0.184
48	118731220	0.013	7.886	7.511	0.375
51	118731224	0.010	8.000	7.946	0.054
52	118731225	0.032	7.495	7.415	0.080
53	118731226	0.043	7.367	7.233	0.134
54	118731227	0.037	7.432	7.308	0.124
55	118731228	0.056	7.252	7.029	0.223
56	118731229	0.049	7.310	7.331	− 0.021
57	118731230	0.185	6.733	6.935	− 0.337
59	118731233	0.047	7.328	8.113	0.169
60	118731234	0.021	7.678	7.811	0.092
62	118731236	0.012	7.921	7.766	− 0.015
69	118731244	0.044	7.357	7.287	− 0.195
73	118731249	0.029	7.538	7.838	− 0.269
78	118731377	0.575	6.240	7.351	− 0.114

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