1. DockStream: this component is a molecular docking package that is fully compatible with Link-INVENT. DockStream supports docking using a variety of backends. In this work, we use Glide and LigPrep which we previously identified to yield the best average performance over a variety of receptor targets. 49-54 A docking constraint was enforced to retain the Lys68 hydrogen-bond interaction. See Supporting Information Fig. for the docking score transformation.