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For example, the compound 13 (racemic) is a very week IRAP inhibitor (Lukaszuk et al., 2011) and compound 14 with a 4-hydroxydiphenylmethane scaffold as a substitute for Tyr 2 is essentially inactive (Figure 4) (Andersson et al., 2008)

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Pharmacophore modeling is a powerful tool for drug discovery, but its effectiveness heavily relies on the availability of both active molecules and the biological target ( 3.6 Experimental validation After applying the virtual screening protocol (Supplementary Figures S2), we identified 18 candidate molecules based on their docking scores and MMGBSA free energy calculations