A subset (see Supporting Information Section 1) of the Lit-PCBA library (seven targets) was downloaded via the link provided in the original publication . For each of the targets, the PDB entry with the best resolution was used. The reference ligand and protein files were used as is in the DockM8 workflow. Dataset preparation was carried out in the same manner as for the DEKOIS dataset. The DockM8 conditions were set as follows: