3.2. Pharmacophore-Based Virtual Screening

In Computer-Aided Drug Designing (CADD), virtual screening is one of the time-saving methods for the discovery of novel, potent and drug-like compounds [28]. Pharmacophore models have the advantage that they can be used not only to identify novel active compounds in virtual screening but also for anti-target modeling to avoid side-effects resulting from off-target activity [29]. Especially, when structural information about the target protein or the ligand’s active conformation is available, pharmacophore-based models are superior to docking and quantitative structure–activity relationship (QSAR) methods [30]. Based on the pharmacophore model generated above, virtual screening was conducted by a pharmacophore search protocol in MOE with an EHT scheme. MOE’s pharmacophore search is used to apply a query to a database of molecular conformations and report those conformations as hits that satisfy the pharmacophore features. The hit molecules were preferred and kept in a separate database for the further evaluation of interactions.