Figure 3: (A) Pharmacophore model for CAIX inhibitor. HBD (hydrogen bond donor) is shown in green, PI (positive ionisable) shown in blue, HBA (hydrogen bond acceptor) shown in red, H (hydrophobic) in yellow and AR (aromatic ring) is shown in blue ring. HBD/PI and HBD/HBA represent that both features are aligned at same loci and equally important. (B) CAIX inhibitor acetazolamide (AAZ) mapped with pharmacophore model. The methyl (-CH3) of acetamide preferentially mapped with hydrophobic feature, oxygen and amino of acetamide mapped with HBA and HBD. Thiadiazol ring fitted with AR. Sulfonamide moiety mapped with HBD and HBA feature of pharmacophore (C) The best novel hit ZINC03363328 mapped with CAIX inhibitor pharmacophore. Methylpiperazine fitted PI and HBD feature, quinazolin ring fix with AR, HBA whereas azepane ring and methyl of piperazine ring mapped with hydrophobic feature. (D and E) CAIX-Pharmacophore mapped 2D feature description of AAZ and ZINC03363328 at LigandScout 3.1.