The Therapeutics Data Commons (TDC) provides docking molecule generation benchmarks † which evaluate the theoretical binding affinity between small molecules and target proteins. Docking is widely used for virtual screening of compounds, as molecules with higher theoretical binding affinities are statistically more likely to have a higher bioactivity 103 . To increase reallife relevance, we apply stringent structural and ADME filters to candidate molecules and modulate the docking results with a synthethic accessibility score (SAS), as suggested in the documentation, for the proposed small molecule. We select three different targets from the TDC benchmarking suite: a dopamine receptor (DRD3) implicated in schizophrenia and essential tremor syndrome 104 , a tyrosine-protein (ABL1) implicated in chronic myelogenous leukemia 105 , and the epidermal growth factor receptor (EGFR) which has been strongly associated with a number of cancers 106 , including lung cancer 107 , glioblastoma 108 and epithelial tumours of the head and neck 109 .