Pharmacophore modeling and its applications

Pharmacophore modeling is the state-of-the-art technology used to identify and extract the possible interactions between a ligand–receptor complex. The identified interactions consist of standard steric and electronic features, which are essential to trigger a biological response. One can use these interactions to screen diverse lead compounds with well-known toxicity profiles. Nowadays, the pharmacophore-based approach is a crucial step in computer-aided drug design. Its typical applications consist of virtual screening, ADME-Tox prediction, side effects modeling, off-target prediction, and target identifications. The introduction of machine learning techniques combined with pharmacophore mapping algorithms has opened a whole new field of drug design where an imperfect molecule with desired modifications may act as a potential inhibitor. This chapter looks at the recently introduced techniques developed for pharmacophore generation looking through the glass of drug design.