For a total of 260+ compounds, MDCK efflux, Caco2 efflux, and apical to basal (AB) Caco2 permeability predictions were carried out using in-house implementations of various machine learning models embedded in PipelinePilot (see SI for details). Compounds with acceptable predictions for efflux and permeability were then redocked and their overall torsion quality was assessed (see SI for details). Computational chemists then agreed on a set of molecules predicted to make favourable interactions with the protein binding pocket to be taken further. In parallel, medicinal chemists inspected all docking poses and modified certain ideas from Drugit players slightly in anticipation of better physicochemical properties.