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TableĀ 6 Results for the Guacamol goal-directed benchmarks

From: CReM: chemically reasonable mutations framework for structure generation

TaskSMILES LSTM*SMILES GA*Graph GA*Graph MCTS*CReM
Celecoxib rediscovery1.0000.7321.0000.3551.000
Troglitazone rediscovery1.0000.5151.0000.3111.000
Thiothixene rediscovery1.0000.5981.0000.3111.000
Aripiprazole similarity1.0000.8341.0000.3801.000
Albuterol similarity1.0000.9071.0000.7491.000
Mestranol similarity1.0000.791.0000.4021.000
C11H240.9930.8290.9710.4100.966
C9H10N2O2PF2Cl0.8790.8890.9820.6310.940
Median molecules 10.4380.3340.4060.2250.371
Median molecules 20.4220.380.4320.1700.434
Osimertinib MPO0.9070.8860.9530.7840.995
Fexofenadine MPO0.9590.9310.9980.6951.000
Ranolazine MPO0.8550.8810.920.6160.969
Perindopril MPO0.8080.6610.7920.3850.815
Amlodipine MPO0.8940.7220.8940.5330.902
Sitagliptin MPO0.5450.6890.8910.4580.763
Zaleplon MPO0.6690.4130.7540.4880.770
Valsartan SMARTS0.9780.5520.9900.040.994
Deco Hop0.9960.9701.0000.5901.000
Scaffold Hop0.9980.8851.0000.4781.000
Total score17.34114.39817.9839.01117.919
  1. Italic signifies the highest achieved value for a particular task (row)
  2. * Results were taken from the ref [38]