Table 3.
Tanimoto Similarity Measure of generated molecules with existing antiviral drugs and Remdesivir.
| Ligand Id | Generated SMILE Strings | HIV | AntiViral Drugs | Remdesivir |
|---|---|---|---|---|
| idsan0138 | COc1cc2c(Cc3ccccc3)n(-c3ccc(F)cc3)n(-c3ccc(F)cc3)n2cc1OC | 0.565 | 0.330 | 0.625 |
| idsan0624 | COc1ccc(-c2nc(C(=O)NC3CCC-CC3)cc3s2CCC3(C)C)cc1 | 0.462 | 0.295 | 0.502 |
| idsan0159 | CC(C)(C)C(=O)NC(Cc1ccccc1)C(O)CNCCCCCNC(=O)C(Cc1ccccc1)NC(=O-)CN(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)C(=O)NC(=CC(N) O)C(=O)O | 0.516 | 0.298 | 0.497 |
| idsan0313 | COc1ccc2c(c1)C(=O)N(CC1CC(C)NC(=O)N2C)C1c1ccc(C(=O)NCCN(C)C)cc1 | 0.468 | 0.298 | 0.494 |
| idsan0344 | CC(C)NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1 | 0.438 | 0.285 | 0.480 |
| idsan0354 | CC1CN(Cc2ccc(C(=O)C3CCCCC3)c(C(F)(F)F)n2)CCN1c1ccccc1 | 0.430 | 0.276 | 0.467 |
| idsan0431 | Cc1cc(Nc2nc(Nc3ccc(C(=O)NC(CC(=O)O)c4ccccc4)cc3)nc3ccccc23)ccn1 | 0.435 | 0.300 | 0.461 |
| idsan0181 | CN(C)C(=O)C1CCN(CC2CCCCC2)CC1Nc1ccc(C(=O)NC(Cc2ccccc2)C(=O)-NC(CC2CCCCC2)C(=O)O)cc1 | 0.440 | 0.274 | 0.449 |
| idsan0615 | Cc1ccccc1C(=O)NC(Cc1ccccc1)C(O)CNC1CCCN1C(=O)C(Cc1ccccc1)-NC(=O)OCc1ccccc1 | 0.480 | 0.275 | 0.446 |
| idsan0410 | Cc1ccc(-c2ccc3nc(NC(=O)N4CC4)cc(NC(C)C)c3n2)cc1 | 0.416 | 0.283 | 0.438 |
| idsan0287 | CC(C)(C)c1ccccc1N1CCN(CCCCC2CC(c3ccc(F)cc3)N2C(=O)C2CCCCN2)CC1 | 0.437 | 0.290 | 0.432 |
| idsan0049 | CC(C)(C)OC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CNCCCc1ccccc1)C(=O)-NC(CCCC=Cc1cccc2ncccc12)C(N) O | 0.474 | 0.279 | 0.425 |
| idsan0374 | Cc1ccc(C2=NN(C(=O)C(CC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)–CN3CCNCC3)CC2)cc1 | 0.408 | 0.257 | 0.418 |
| idsan0428 | CCC1CC(c2cc(C(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)-ccc2NCCN2CCCC2)C1=O | 0.385 | 0.247 | 0.412 |
| idsan0040 | O=C(NCCCC1CCCCC1)c1cc(-c2cnc(-c3ccccc3)nc2)nc2ccccc12 | 0.412 | 0.271 | 0.387 |
Ligand id indicates novel molecules generated after fine tunning here top 15 molecules are selected which binds well with 3CL Protease of Covid-19.