FIGURE 9.

Virtual screening workflow for in silico peptidomimetic compound selection. Two parallel virtual screening (VS) strategies were implemented to identify virtual hits from a vendor compound library of peptidomimetic molecules (ChemDiv, 13,137 compounds). The pharmacophore-based virtual screening provided a biased approach utilizing the protein-protein complexes identified in Fig. 4, A and B. The structure-based virtual screening utilized an optimized Fn14 CRD model to identify candidate compounds from the initial library. Both result sets were intersected, and compounds identified by both methodologies were considered as virtual hits and selected for further testing.