Table 6 Results for the Guacamol goal-directed benchmarks
From: CReM: chemically reasonable mutations framework for structure generation
Task | SMILES LSTM* | SMILES GA* | Graph GA* | Graph MCTS* | CReM |
|---|---|---|---|---|---|
Celecoxib rediscovery | 1.000 | 0.732 | 1.000 | 0.355 | 1.000 |
Troglitazone rediscovery | 1.000 | 0.515 | 1.000 | 0.311 | 1.000 |
Thiothixene rediscovery | 1.000 | 0.598 | 1.000 | 0.311 | 1.000 |
Aripiprazole similarity | 1.000 | 0.834 | 1.000 | 0.380 | 1.000 |
Albuterol similarity | 1.000 | 0.907 | 1.000 | 0.749 | 1.000 |
Mestranol similarity | 1.000 | 0.79 | 1.000 | 0.402 | 1.000 |
C11H24 | 0.993 | 0.829 | 0.971 | 0.410 | 0.966 |
C9H10N2O2PF2Cl | 0.879 | 0.889 | 0.982 | 0.631 | 0.940 |
Median molecules 1 | 0.438 | 0.334 | 0.406 | 0.225 | 0.371 |
Median molecules 2 | 0.422 | 0.38 | 0.432 | 0.170 | 0.434 |
Osimertinib MPO | 0.907 | 0.886 | 0.953 | 0.784 | 0.995 |
Fexofenadine MPO | 0.959 | 0.931 | 0.998 | 0.695 | 1.000 |
Ranolazine MPO | 0.855 | 0.881 | 0.92 | 0.616 | 0.969 |
Perindopril MPO | 0.808 | 0.661 | 0.792 | 0.385 | 0.815 |
Amlodipine MPO | 0.894 | 0.722 | 0.894 | 0.533 | 0.902 |
Sitagliptin MPO | 0.545 | 0.689 | 0.891 | 0.458 | 0.763 |
Zaleplon MPO | 0.669 | 0.413 | 0.754 | 0.488 | 0.770 |
Valsartan SMARTS | 0.978 | 0.552 | 0.990 | 0.04 | 0.994 |
Deco Hop | 0.996 | 0.970 | 1.000 | 0.590 | 1.000 |
Scaffold Hop | 0.998 | 0.885 | 1.000 | 0.478 | 1.000 |
Total score | 17.341 | 14.398 | 17.983 | 9.011 | 17.919 |