Table 2.
Top 10 candidates with selected ten reference compounds in different Scoring Functions; ID (compounds a–h from Fig. 2, remdesivir, and GS-441524 from Fig. 1. All ID is from Enamine database. Surflex (Surflex Score), SO (Order of Surflex-score from all 692 compounds; references compounds a–h in Fig. 2, Remdesivir, GS-441524, and FDA approved 682 compounds from Enamine), GOLD (G-Sore), GO (Order of Gold-score from all 692 compounds), PMF (PMF-Score), PO (Order of PMF-score from all 692 compounds), DOCK (D-Score), DO (Order of D-score from all 692 compounds), CHEMS (Chemscore), CO (Order of Chemscore from all 692 compounds), SGPD (Sum of SO, GO, PO, and DO)
| ID | Surflex | SO | GOLD | GO | PMF | PO | DOCK | DO | CHEMS | CO | SGPD |
|---|---|---|---|---|---|---|---|---|---|---|---|
| compound(d) | 15.91 | 1 | −397.75 | 8 | −48.28 | 15 | −198.07 | 7 | −11.26 | 621 | 31 |
| remdesivir | 11.84 | 4 | −404.94 | 6 | −32.20 | 49 | −236.21 | 1 | −28.58 | 127 | 60 |
| compound(a) | 12.71 | 2 | −339.33 | 34 | −53.00 | 9 | −164.38 | 54 | −8.37 | 653 | 99 |
| compound(g) | 8.82 | 42 | −343.20 | 26 | −64.14 | 4 | −173.29 | 35 | −7.18 | 663 | 107 |
| compound(h) | 8.71 | 49 | −318.54 | 50 | −55.57 | 7 | −169.56 | 40 | −10.25 | 632 | 146 |
| compound(b) | 10.16 | 13 | −258.21 | 132 | −64.65 | 3 | −136.85 | 149 | −10.21 | 633 | 297 |
| compound(e) | 8.38 | 62 | −294.63 | 80 | −12.89 | 204 | −156.33 | 73 | −21.83 | 352 | 419 |
| compound(c) | 8.47 | 58 | −221.29 | 241 | −37.78 | 34 | −117.39 | 241 | −7.81 | 655 | 574 |
| compound(f) | 6.57 | 225 | −241.91 | 178 | −25.34 | 86 | −133.51 | 168 | −16.52 | 528 | 657 |
| GS-441524 | 7.09 | 158 | −167.95 | 447 | −39.38 | 30 | −114.53 | 262 | −16.58 | 527 | 897 |
| BRC1213 (1) | 10.63 | 9 | −283.71 | 99 | −38.25 | 31 | −168.14 | 44 | −23.73 | 282 | 183 |
| BRC0679 (2) | 8.06 | 81 | −330.23 | 39 | −27.13 | 66 | −181.62 | 25 | −38.12 | 18 | 211 |
| BRC0089 (3) | 9.54 | 23 | −321.76 | 47 | −20.11 | 119 | −161.91 | 60 | −23.73 | 281 | 249 |
| BRC0206 (4) | 10.31 | 12 | −374.95 | 15 | −3.80 | 304 | −202.36 | 5 | −28.56 | 128 | 336 |
| BRC0332 (5) | 7.56 | 126 | −295.68 | 76 | −22.78 | 104 | −176.57 | 30 | −34.34 | 38 | 336 |
| BRC0205 (6) | 8.39 | 61 | −263.83 | 126 | −27.78 | 59 | −147.56 | 105 | −25.65 | 218 | 351 |
| BRC0901 (7) | 8.65 | 51 | −340.55 | 32 | −8.52 | 255 | −185.98 | 19 | −35.77 | 25 | 357 |
| BRC0853 (8) | 8.89 | 38 | −249.50 | 155 | −32.91 | 47 | −144.79 | 120 | −35.13 | 29 | 360 |
| BRC0377 (9) | 7.46 | 130 | −266.64 | 122 | −37.35 | 35 | −155.35 | 77 | −29.57 | 101 | 364 |
| BRC1908 (10) | 7.62 | 120 | −297.43 | 74 | −25.32 | 87 | −152.27 | 88 | −23.60 | 287 | 369 |