Abstract

A REVIEW ARTICLE ON PHARMACOPHORE MODELLING

*Miss. Shruti Panjabrao Kadam, Prof. Suraj P. Rajurkar, Mr. Priyanshu Yogeshwar Chaudhari, Miss. Sakshi Banduji Deshmukh, Mr. Nikhil Rupchand Rathod, Miss. Prerna Shrikumar Deodhagale

Abstract

Drug discovery is a long and costly process, but computer-aided drug design (CADD) has made it faster and more efficient. Pharmacophore modelling is an important part of CADD that helps scientists identify the key features of molecules responsible for their biological activity. A pharmacophore represents the essential chemical and structural features needed for a drug to interact with its target. The concept of pharmacophore was first introduced by Paul Ehrlich in 1890 and later developed with the help of computer programs. There are two main types of pharmacophore modelling: structurebased, which uses the 3D structure of the target protein, and ligand-based, which uses information from active compounds when the target structure is unknown. Pharmacophore modelling is widely used in virtual screening, de novo drug design, and lead optimization to find new drug candidates and improve existing ones. Despite its success, challenges such as false positives, ligand flexibility, and database limitations still exist. Continuous improvements in computational methods and artificial intelligence are helping to overcome these issues. In the future, pharmacophore modelling will continue to play a key role in drug discovery, protein design, and fragment-based drug design due to its simplicity, accuracy, and ability to predict active molecules effectively.

Keywords: Pharmacophore Modelling, Drug Discovery, Virtual Screening, Computer aided drug discovery.