To save computational time, this step should, in principle, be executed before docking generated molecules. In this example, the order was reversed to compare the different molecule sets, keeping only molecules that fit the COX-2 active site. The successfully docked molecules were filtered for desirable ADMET properties calculated using SimulationsPlus ADMET Predictor. We set the thresholds of ADMET_Risk < 7, oral bioavailability > 30%, and intestinal absorption > 80% for a molecule to be considered "approved" by the ADMET filters, and the number of molecules "approved" in each step is shown in Table . About 47% of the ChEMBL-COX2 molecules were approved by the filters. For the molecules generated by the unbiased generator, 68% of the molecules were approved. The increase is due to the generator being pre-trained with drug-like molecules extracted from ChEMBL and having no limitation on other properties. For the molecules generated after the biasing procedure, only 15% remain approved. The reduction is unsurprising since the generator was not biased towards ADMET properties, and those get sacrificed in favor of the optimized properties.