Table 3 Results on the GuacaMol benchmark
Benchmark | SOTA methods | EvoMol | |||||||
|---|---|---|---|---|---|---|---|---|---|
SMILES LSTM | Graph GA | CReM [5] | MSO [9] | Primary actions | All actions | From Methane | Best run | Best scores | |
Celecoxib rediscovery | 1.000 | 1.000 | 1.000 | 1.000 | 0.714 | 0.978 | 0.923 | 1.000 | 1.000 |
Troglitazone rediscovery | 1.000 | 1.000 | 1.000 | 1.000 | 0.936 | 1.000 | 0.676 | 1.000 | 1.000 |
Thiotixene rediscovery | 1.000 | 1.000 | 1.000 | 1.000 | 0.852 | 0.876 | 0.695 | 1.000 | 1.000 |
Aripiprazole similarity | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 0.964 | 1.000 | 1.000 |
Albuterol similarity | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 0.878 | 1.000 | 1.000 |
Mestranol similarity | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 |
\(\hbox {C}_{11}\hbox {H}_{24}\) | 0.993 | 0.971 | 0.966 | 0.997 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 |
\(\hbox {C}_9\hbox {H}_{10}\hbox {N}_2\hbox {O}_2\hbox {PF}_2\hbox {Cl}\) | 0.879 | 0.982 | 0.940 | 1.000 | 1.000 | 0.998 | 1.000 | 1.000 | 1.000 |
Median molecules 1 | 0.438 | 0.406 | 0.371 | 0.437 | 0.446 | 0.455 | 0.455 | 0.455 | 0.455 |
Median molecules 2 | 0.422 | 0.432 | 0.434 | 0.395 | 0.411 | 0.417 | 0.286 | 0.417 | 0.417 |
Osimertinib MPO | 0.907 | 0.953 | 0.995 | 0.966 | 0.959 | 0.955 | 0.911 | 0.969 | 0.978 |
Fexonadine MPO | 0.959 | 0.998 | 1.000 | 1.000 | 0.966 | 1.000 | 0.981 | 1.000 | 1.000 |
Ranolazine MPO | 0.855 | 0.920 | 0.969 | 0.931 | 0.943 | 0.966 | 0.967 | 0.957 | 1.000 |
Perindopril MPO | 0.808 | 0.792 | 0.815 | 0.834 | 0.809 | 0.845 | 0.789 | 0.827 | 0.884 |
Amlodipine MPO | 0.894 | 0.894 | 0.902 | 0.900 | 0.874 | 0.867 | 0.796 | 0.869 | 0.906 |
Sitagliptin MPO | 0.545 | 0.891 | 0.763 | 0.868 | 0.943 | 0.915 | 0.946 | 0.926 | 0.966 |
Zaleplon MPO | 0.669 | 0.754 | 0.770 | 0.764 | 0.791 | 0.791 | 0.771 | 0.793 | 0.810 |
Valsartan SMARTS | 0.978 | 0.990 | 0.994 | 0.994 | 0.999 | 0.998 | 0.000 | 0.998 | 1.000 |
deco hop | 0.996 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 0.607 | 1.000 | 1.000 |
scaffold hop | 0.998 | 1.000 | 1.000 | 1.000 | 0.989 | 1.000 | 0.655 | 1.000 | 1.000 |
total | 17.340 | 17.983 | 17.919 | 18.086 | 17.632 | 18.060 | 15.298 | 18.210 | 18.415 |
total MPO only | 5.637 | 6.202 | 6.214 | 6.263 | 6.286 | 6.339 | 6.160 | 6.341 | 6.544 |