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.