Active Learning and the Potential of Neural Networks Accelerate Molecular Screening for the Design of a New Molecule Effective against SARS-CoV-2

Table 3

A summary of some drug properties for the top anti-SARS-CoV-2 molecules generated using our proposed method and the remdesivir and HIV drugs.

	Chemical formula (CF)	Source	Binding affinity (kcal/mol)	Molecular weight (MW)			PSA	Similarity to remdesivir
1	C46H50N4O8	Generated	-18.3	786.92	3.82	-6.94	190.99	0.30
2	C51H59N5O6	Generated	-18.2	838.05	4.32	-7.85	156.93	0.35
3	C52H62N6O6	Generated	-18.2	867.10	4.06	-7.62	169.82	0.38
4	C51H60N6O6	Generated	-18.1	853.07	3.72	-7.35	169.82	0.38
5	C50H58N6O6	Generated	-18	839.04	3.38	-7.08	169.82	0.38
6	C45H49N5O7	Generated	-17.7	771.91	3.20	-6.75	196.78	0.35
7	C45H48N4O8	Generated	-17.7	772.89	3.59	-6.67	190.99	0.35
8	C45H48N4O8	Generated	-17.7	772.89	3.48	-6.67	190.99	0.30
9	C52H61N5O7	Generated	-17.7	868.08	3.90	-7.72	166.16	0.42
10	C53H63N5O6	Generated	-17.7	866.11	5.01	-8.39	156.93	0.34
11	C46H52N4O7	Generated	-17.6	772.93	4.30	-7.07	173.92	0.36
12	C52H61N5O6	Generated	-17.5	852.08	4.67	-8.12	156.93	0.34
13	C52H61N5O6	Generated	-17.4	852.08	4.67	-8.12	156.93	0.34
14	C49H56N6O6	Generated	-17.3	825.01	3.03	-6.81	169.82	0.39
15	C52H66N4O9	Generated	-17.1	891.11	4.89	-8.11	211.22	0.37
16	C46H52N6O6	Generated	-16.9	784.95	3.857	-7.49	178.61	0.43
17	C44H46N4O8	Generated	-16.9	758.86	3.09	-6.25	190.99	0.40
18	C47H53N5O6	Generated	-16.7	783.96	4.80	-8.26	165.72	0.37
19	C52H62N4O6	Generated	-16.6	839.08	5.32	-8.27	148.06	0.35
20	C45H48N4O8	Generated	-16.5	772.89	3.48	-6.67	190.99	0.31
21	C45H50N6O6	Generated	-16.4	770.92	3.51	-7.22	178.61	0.43
22	C46H51N5O6	Generated	-16.2	769.93	4.46	-7.99	165.72	0.37
23	C45H48N4O8	Generated	-16.2	772.89	3.48	-6.67	190.99	0.31
24	C48H58N4O9	Generated	-16.1	835.00	3.39	-7.40	225.21	0.37
25	C53H62N6O7	Generated	-16	895.11	5.17	-9.07	194.82	0.33
26	C53H62N6O7	Generated	-16	895.11	5.30	-8.51	198.58	0.41
27	C48H58N4O10	Generated	-16	851.00	4.06	-7.12	211.66	0.46
28	C47H53N5O5	Generated	-16	767.96	4.31	-7.55	140.72	0.41
29	C44H54N6O6	Generated	-15.9	762.94	2.47	-6.49	168.96	0.37
30	C48H57N3O10	Generated	-15.8	835.99	3.79	-7.33	219.42	0.38
31	C43H51N5O6	Generated	-15.7	733.90	3.94	-7.52	165.72	0.34
32	C42H51N5O6	Generated	-15.7	721.89	4.04	-7.38	165.72	0.33
33	C43H51N5O6	Generated	-15.6	733.90	3.94	-7.52	165.72	0.34
34	C51H66N4O10	Generated	-15.5	895.10	5.06	-8.28	201.61	0.47
35	C43H50N4O6	Generated	-15.5	718.89	4.00	-7.09	153.69	0.33
36	C45H51N5O5	Generated	-15.4	741.92	3.75	-7.27	140.72	0.40
37	C43H52N4O8	Generated	-15.3	752.90	3.37	-6.34	190.99	0.31
38	C50H64N4O10	Generated	-15.1	881.07	4.76	-7.96	201.61	0.47
39	C49H62N4O11	Generated	-15	883.04	4.13	-8.09	210.84	0.46
40	C49H62N4O11	Generated	-15	883.04	4.92	-7.89	210.84	0.47
41	C49H63N5O10	Generated	-14.9	882.06	4.60	-7.62	204.85	0.52
42	C27H35N6O8P	Remdesivir	-13.2	602.58	0.30	-4.99	213.35	1.0
43	C38H53N5O7S2	HIV-TMC-310911	-11.2	755.99	5.07	-6.40	179.17	0.58
44	C38H50N6O5	HIV-saquinavir	-11.1	670.85	2.83	-5.65	166.74	0.48
45	C38H52N6O7	HIV-atazanavir	-9	704.86	3.37	-6.07	171.21	0.45
46	C27H37N3O7S	HIV-darunavir	-8.8	547.67	2.23	-3.95	148.79	0.47
47	C32H45N3O4S	HIV-nelfinavir	-8.3	567.79	4.45	-5.58	127.19	0.43
48	C25H35N3O6S	HIV-amprenavir	-8.3	505.63	2.25	-3.74	139.56	0.40
49	C36H47N5O4	HIV-indinavir	-8.1	613.80	2.84	-3.32	118.02	0.47
50	C33H44N4O6S	HIV-PPL-100	-8.1	624.80	4.18	-5.05	159.43	0.43