Docking and Pharmacophore Methods in Drug Discovery

Abstract

Computer-aided drug design (CADD) plays an indispensable role in contemporary pharmaceutical research and development. It facilitates and guides the design, optimization, screening, and other critical processes of drug molecules through sophisticated simulation and computational methods. Molecular docking is a widely employed computational technique in drug design and biochemistry. By leveraging computer simulations, this method precisely matches and positions small molecular ligands with biological macromolecules such as proteins and nucleic acids, thereby predicting their interaction patterns and binding affinities. This information is crucial for guiding drug design and virtual screening. While molecular docking technology holds significant importance in life sciences and pharmaceutical R&D, it also faces certain limitations. These include challenges in accurately modeling molecular conformational changes and the need for continuous improvement in the accuracy of scoring functions.