To set up the archives for GB-BI and GB-EPI, we created 150 niches by defining a feature space that aligns with the properties of orally active drugs. The chosen ranges for these features were: molecular mass from 225 u to 555 u, lipophilicity (expressed as † It is important to note that the objective functions employed in this study cannot be compared with those on the public leaderboard due to broken backwards compatibility 102 for docking tasks, TDC versioning has been updated to 1.0.0 to reflect this.