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 . 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 , a tyrosine-protein kinase (ABL1) implicated in chronic myelogenous leukemia , and the epidermal growth factor receptor (EGFR) which has been strongly associated with a number of cancers 100 , including lung cancer 101 , glioblastoma 102 and epithelial tumours of the head and neck 103 .