Benchmark | SMILES LSTM | Graph GA | CReM | MSO | EvoMol | MolFinder |
---|---|---|---|---|---|---|
Celecoxib rediscovery | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 |
Troglitazone rediscovery | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 |
Thiotixene rediscovery | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 |
Aripiprazole similarity | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 |
Albuterol similarity | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 |
Mestranol similarity | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 |
C11H24 | 0.993 | 0.971 | 0.966 | 0.997 | 1.000 | 1.000 |
C9H10N2O2PF2Cl | 0.879 | 0.982 | 0.940 | 1.000 | 1.000 | 1.000 |
Median molecules 1 | 0.438 | 0.406 | 0.371 | 0.437 | 0.455 | 0.412 |
Median molecules 2 | 0.422 | 0.432 | 0.434 | 0.395 | 0.417 | 0.454 |
Osimertinib MPO | 0.907 | 0.953 | 0.995 | 0.966 | 0.978 | 0.945 |
Fexonadine MPO | 0.959 | 0.998 | 1.000 | 1.000 | 1.000 | 0.999 |
Ranolazine MPO | 0.855 | 0.920 | 0.969 | 0.931 | 1.000 | 0.947 |
Perindopril MPO | 0.808 | 0.792 | 0.815 | 0.834 | 0.884 | 0.816 |
Amlodipine MPO | 0.894 | 0.894 | 0.902 | 0.900 | 0.906 | 0.924 |
Sitagliptin MPO | 0.545 | 0.891 | 0.763 | 0.868 | 0.966 | 0.948 |
Zaleplon MPO | 0.669 | 0.754 | 0.770 | 0.764 | 0.810 | 0.695 |
Valsartan SMARTS | 0.978 | 0.990 | 0.994 | 0.994 | 1.000 | 0.999 |
deco hop | 0.996 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 |
scaffold hop | 0.998 | 1.000 | 1.000 | 1.000 | 1.000 | 0.948 |