Deep Learning Approach for Discovery of In Silico Drugs for Combating COVID-19

Table 3

Top 100 compounds generated using the proposed approach.

Serial no. of the chemical structure generated	SMILES generated chemical structure generated through the proposed approach	Binding affinity value (kcal/mol)
1	Cc1ccc(C2CNCCN2C)cc1	−23.1
2	CCOC(CO)c1ccccc1	−15.2
3	CC(=O)Nc1cnn(C)n1	−24.6
4	CCC(C)NCc1ncccn1	−21.5
5	CC(C)=C1CC(N)C1	−20.4
6	CN1CCCc2cc(CON)ccc21	−18.9
7	CC12CNCC1CN(CC(N)=O)C2	−28.9
8	CCNC(C)C(C)c1cnccc1C	−19.5
9	CCN(Cc1ccccc1)C(C)CCCNC	−18.1
10	CCC(=O)c1cc(C)ccn1	−18.3
11	C=CC(O)c1cc(C)ccn1	−21.5
12	C#CCCOc1cnccc1C	−16.8
13	Cn1nc2ccccc2c1S(N)(=O)=O	−19.8
14	Cn1cnn(CC(N)=O)c1=O	−23.1
15	CC(NCCSc1ccccc1)c1ccncc1	−21.6
16	Cc1ccsc1-c1ccc(O)nc1	−21.9
17	N#Cc1ncccc1N1CC2CC1CN2	−19.6
18	N#Cc1cnccc1SCC(N)=O	−23.6
19	N#Cc1ccc(C2NCCCCC2=O)cn1	−23.5
20	CC(C)C(C)Sc1ccc(C#N)cn1	−18.6
21	Cc1ccnc(C=CCCN)c1	−24.2
22	CCOC(CC)C(=O)c1cnccc1C	−15.9
23	Cc1ccncc1C(O)CNCC(C)C	−22.2
24	CS(=O)(=O)c1ncc(N)cn1	−21.1
25	OCC(O)CCSCc1ccccc1	−19.8
26	COC(=O)CNCc1cc(C)ccn1	−19.5
27	CCOC(c1ccccc1)C(CC)NN	−18.0
28	Cc1ccncc1C(=O)CCCN(C)C	−19.3
29	C=CCCSCCNc1cc(C)ccn1	−21.2
30	CCNC(=S)NNC(=O)Cc1ccccc1	−23.6
31	OC(CCCc1ccccc1)c1cccnc1	−20.4
32	CC(=O)CC(C)c1cnccc1C	−17.3
33	CN1CCC(O)(c2ccoc2)CC1	−18.1
34	Cc1ccnc(NC(=O)C#CCN)c1	−24.1
35	N#Cc1cnccc1NCCCO	−21.0
36	CCSCc1cncc(C#N)c1	−19.4
37	NC1=CCOC1=O	−16.4
38	CNC(CSC1CCCCC1)Cc1cccnc1	−18.7
39	COC(=O)c1ccc(C(C)C=O)cc1	−14.3
40	CC(=O)CC(O)c1cnccc1C	−21.0
41	CCCNCc1ccccc1S(N)(=O)=O	−20.8
42	N#Cc1nccnc1N1CCCOCC1	−22.0
43	CCC(CC)Oc1ncccc1C#N	−16.8
44	CC(C)(C)C(C)(N)c1ccccc1	−17.0
45	CN(C)NCc1ccccc1	−20.0
46	NC12CCCC1CNC2	−24.3
47	C(=Cc1ccccc1)CNCc1cccnc1	−23.8
48	CCNCCNc1ncccc1C#N	−26.6
49	CC(C)OCc1ccc(C#N)cn1	−18.3
50	NC1Cc2csnc2C1	−26.5
51	Cc1ccsc1C1NCCCCC1O	−21.3
52	N#CCCNCc1cncnc1	−20.8
53	COC(=O)c1ccccc1C#CCO	−15.5
54	N#CC1CN(CCN)C(=O)O1	−19.4
55	CC(CCO)Nc1ccc(C#N)cn1	−22.6
56	NC1CC2(CCNC2=O)C1	−21.8
57	C#CC(CO)NCc1cnccc1C	−22.6
58	CN1CCCc2cccc(OCC#N)c21	−16.2
59	NNC(c1ccncc1)C1CCCCC1	−23.8
60	C#CCCSc1ncccn1	−17.2
61	Cc1ccncc1C(C)(N)C(C)C	−22.6
62	NS(=O) (=O)c1ccc(SCCO)cc1	−21.0
63	Cc1ccnc(CC(=O)C(=O)O)c1	−18.8
64	CN1CC2CCN(CC(N)=O)C2C1	−25.9
65	O=C=NCc1ccncn1	−20.9
66	Cc1cscc1C1CC(O)CN1	−19.2
67	O=C(CC1CCCCC1)NC1CCCNCC1	−22.4
68	CC(O)Cc1cncnc1	−20.8
69	CCC(CC)Oc1ccc(C#N)cn1	−16.1
70	Cc1ccnc(NN=CC(C)C)c1	−19.7
71	COC(CNCCCOCc1ccccc1)OC	−12.3
72	N#Cc1ncccc1C1CCCCC1	−18.3
73	NC1COC2COCC12	−19.9
74	COC(=O)c1ccccc1C=CCCO	−18.6
75	CCCC(C)Sc1ncccn1	−16.9
76	CC(C)CC(=O)NCCCc1ccccc1	−16.8
77	CCC(CC#N)Nc1ccc(C#N)cn1	−21.8
78	CCCC(C)C(=O)c1cc(C)ccn1	−19.0
79	CCOc1cncnc1	−18.6
80	NCCCCC(O)c1ccccc1	−21.0
81	N#CCNc1ccncc1C#N	−21.6
82	N#Cc1cnccc1NCC=CCN	−27.2
83	CCCOCC(NC)c1cc(C)ccn1	−18.6
84	Nc1ccc(S(N)(=O)=O)cc1	−22.4
85	c1cncc(OCCNC2CCCCC2)c1	−20.8
86	CSCC(C)CNc1ncccc1C#N	−21.1
87	CC(N)CNc1cncnc1	−26.8
88	CC(C)(N)CNC(=O)Cc1ccccc1	−22.2
89	NC(CO)c1ccncn1	−26.9
90	CC(=O)OCSc1ncccn1	−19.3
91	CN1CCCc2cccc(C=O)c21	−16.4
92	CCNc1cc(NCC(C)(C)O)ccn1	−25.6
93	CCC(CC)CC(=O)COCc1ccccc1	−13.0
94	C=CCCC(=O)OCc1ccccc1	−13.9
95	CN(CCCO)C(=O)Oc1ccccc1	−18.8
96	CSCCC(=O)c1cncnc1	−19.6
97	CC(C)CCCC(O)CCOCc1ccccc1	−13.9
98	COc1ccncc1C#N	−18.1
99	CNc1nc(N)ncc1N	−28.4
100	c1ccc(CONCCNc2ccncc2)cc1	−25.4