A subset of 1675 molecules was identified with predicted inhibitory potencies of pIC 50 ≥ 6 using a recently published 2D3D-hybrid scoring method (Figure ). Applying forward reaction prediction to validate synthetic feasibility resulted in 668 compounds with a predicted reaction yield ≥ 5% (Figure ). From this pool, 212 molecules had both a predicted positive reaction outcome (i.e., ≥ 5% LCMS yield) and a pIC 50 ≥ 8, making them preferred candidates for further investigation (Figure ). The template docking model used in virtual screening was based on fixed coordinates of a predefined template as illustrated in Figure overlayed with 10 potential ligand candidates. Finally, the predictions of four selected physicochemical properties (i.e., LogD, LYSA, P-gp, PAMPA) of the remaining 212 molecules were evaluated (Figure ), leading to