Pharmacophore modeling in drug design.

Abstract

A successful and expanded area of computational drug design is pharmacophore modeling. A pharmacophore is a description of the structural features of a compound that are essential to its biological activity. The rational design of new drugs has made extensive use of the pharmacophore concept. By schematically illustrating the essential components of molecular recognition, Pharmacophores can be used to represent and identify molecules in two or three dimensions. Besides target identification, the pharmacophore concept is also helpful for side effects, off-target, and absorption, distribution, and toxicity modeling. Moreover, to enhance virtual screening, pharmacophores, and molecular docking simulations are frequently coupled. A completely new area of drug design has been made possible by the development of machine learning techniques and pharmacophore mapping algorithms, wherein an ineffective molecule with the right modifications may have the potential to function as an inhibitor. This approach has been stimulated by its predictive abilities to assess the possibility that a set of compounds will be active against protein targets of interest. With alignment to the standard pharmacophore model, active compounds of the protein target can be developed. The pharmacophore modeling/screening technique is used to identify possible proteins of interest and seek out/suggest novel therapeutic uses for the drug.