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Table 4 Optimization results on the GuacaMol benchmark

From: MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES

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