Figure 5.
dbCICA pharmacophores derived from successful dbCICA models in Tables 2 and 3. (A) Hypo(SB‐1) mapped against training compounds 5 and 6 (IC50 = 1.5μM and 1.6μM, respectively, (Table S1), (B) Hypo(SB‐2) mapped against 5 and 6, (C) Hypo(SB‐3) fitted against 5, (D) Hypo(SB‐4) mapped against 6, and (E) Hypo(SB‐5) mapped against 5. Green vectored spheres: HBA, purple‐vectored spheres: HBD, blue spheres: Hbic, violet spheres HbicArom, and orange‐vectored spheres: RingArom. Exclusion spheres are shown in gray. dbCICA, docking‐based comparative intermolecular contacts analysis; HBA, hydrogen bond acceptor; HBD, hydrogen bond donor