Multistaged In Silico Discovery of the Best SARS-CoV-2 Main Protease Inhibitors amongst 3009 Clinical and FDA-Approved Compounds

Table 1

Fingerprint similarity between the tested compounds and GWS.

Comp	Similarity	SA	SB	SC
GWS	1.000	176	0	0
18	0.686	168	69	8
58	0.594	174	117	2
68	0.552	137	72	39
74	0.532	158	121	18
92	0.559	176	139	0
114	0.622	217	173	−41
163	0.629	158	75	18
169	0.609	168	100	8
224	0.517	109	35	67
227	0.583	183	138	−7
252	0.613	168	98	8
266	0.595	194	150	−18
276	0.607	167	99	9
279	0.539	213	219	−37
286	0.530	123	56	53
297	0.562	218	212	−42
325	0.536	118	44	58
339	0.533	122	53	54
393	0.554	163	118	13
400	0.583	123	35	53
417	0.571	192	160	−16
419	0.629	158	75	18
438	0.540	218	228	−42
462	0.531	155	116	21
486	0.512	174	164	2
497	0.514	150	116	26
508	0.573	172	124	4
515	0.567	160	106	16
530	0.584	185	141	−9
552	0.587	145	71	31
560	0.558	201	184	−25
614	0.520	130	74	46
643	0.540	154	109	22
671	0.557	230	237	−54
675	0.562	136	66	40
686	0.564	137	67	39
727	0.608	163	92	13
736	0.522	153	117	23
741	0.538	183	164	−7
756	0.524	177	162	−1
768	0.556	140	76	36
772	0.553	210	204	−34
786	0.530	178	160	−2
829	0.542	156	112	20
843	0.572	158	100	18
854	0.646	159	70	17
855	0.590	207	175	−31
863	0.519	285	373	−109
878	0.512	148	113	28
911	0.551	151	98	25
935	0.520	259	322	−83
970	0.558	203	188	−27
987	0.518	142	98	34
1064	0.608	163	92	13
1069	0.573	172	124	4
1108	0.585	226	210	−50
1113	0.582	114	20	62
1168	0.567	136	64	40
1177	0.512	173	162	3
1178	0.586	190	148	−14
1179	0.564	168	122	8
1186	0.587	138	59	38
1211	0.547	188	168	−12
1253	0.530	151	109	25
1267	0.530	254	303	−78
1284	0.554	206	196	−30
1315	0.548	165	125	11
1320	0.531	155	116	21
1410	0.512	174	164	2
1441	0.523	104	23	72
1443	0.523	104	23	72
1461	0.515	150	115	26
1462	0.535	147	99	29
1463	0.527	97	8	79
1516	0.618	168	96	8
1521	0.523	104	23	72
1551	0.529	208	217	−32
1553	0.514	182	178	−6
1589	0.553	121	43	55
1591	0.549	169	132	7
1604	0.531	170	144	6
1608	0.512	214	242	−38
1622	0.596	121	27	55
1649	0.529	101	15	75
1694	0.547	181	155	−5
1737	0.516	127	70	49
1742	0.595	209	175	−33
1756	0.524	204	213	−28
1805	0.580	170	117	6
1818	0.527	194	192	−18
1822	0.531	241	278	−65
1919	0.564	168	122	8
1955	0.579	169	116	7
1975	0.615	134	42	42
1993	0.547	169	133	7
2023	0.512	127	72	49
2024	0.601	176	117	0
2075	0.606	168	101	8
2091	0.530	96	5	80
2126	0.533	147	100	29
2163	0.682	189	101	−13
2171	0.532	166	136	10
2185	0.550	138	75	38
2205	0.567	174	131	2
2261	0.519	160	132	16
2264	0.584	201	168	−25
2274	0.690	191	101	−15
2296	0.537	110	29	66
2306	0.523	174	157	2
2325	0.602	136	50	40
2333	0.603	185	131	−9
2334	0.632	127	25	49
2351	0.608	158	84	18
2372	0.562	154	98	22
2380	0.614	159	83	17
2384	0.545	126	55	50
2395	0.646	168	84	8
2399	0.530	151	109	25
2403	0.594	168	107	8
2425	0.532	100	12	76
2437	0.576	179	135	−3
2447	0.573	201	175	−25
2478	0.535	168	138	8
2524	0.597	160	92	16
2525	0.578	170	118	6
2530	0.556	155	103	21
2553	0.550	105	15	71
2603	0.604	116	16	60
2622	0.516	214	239	−38
2630	0.539	138	80	38
2638	0.515	152	119	24
2649	0.636	140	44	36
2657	0.633	143	50	33
2660	0.618	168	96	8
2704	0.561	162	113	14
2761	0.528	239	277	−63
2775	0.603	152	76	24
2788	0.521	126	66	50
2790	0.522	186	180	−10
2825	0.516	145	105	31
2839	0.588	143	67	33
2840	0.606	172	108	4
2865	0.542	156	112	20
2877	0.519	217	242	−41
2901	0.565	140	72	36
2917	0.568	147	83	29
2918	0.540	162	124	14
2939	0.523	229	262	−53
3003	0.607	167	99	9

SA: The number bits in both GWS and the target. SB: The number of bits in the target but not GWS. SC: The number of bits in GWS but not the target. The bold values indicate that the number is based on the number of compounds.