“…Here, we demonstrate that in a fully predictive setting (i.e., neither the site nor the ligand is known in advance), the method can provide an enrichment of binders (particularly strong binders) comparable to focused conventional virtual screenings. While the use of a fragment library for assessing the VS performance is intrinsically more challenging compared to drug-like ligands, 39 the overall results in simultaneous prediction of both residue and ligands suggest that this protocol is very suitable for prospective VS campaigns.…”