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) | logP | logS | 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 |