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Publication Title : Computer Aided Drug Design: A Novel approach in Drug Discovery
Author(s) : Yunusa Abdulmajeed
Abstract : Abstract Background: Computer aided drug design (CADD) is the use of computational techniques in the process of drug discovery and development. It is a validated and reliable alternative to the cost expensive and time-consuming conventional method of drug discovery. The fast development is due to increase identification of molecular targets, elucidation of the 3D structures by X- ray crystallography and Nuclear magnetic resonance (NMR), availability of commercial, private or public data bases (for biological targets and ligands) and availability of CADD software's. The goal of computational approach in drug discovery is to identify and optimize drug-like molecules for a given target. This review was aimed to describe the various approaches to computer-aided drug design. Methods: The universally recognized databases; Scopus, PubMed, ScienceDirect, and Google Scholar were used for the online search. Specific keywords were used for the search. Results: Molecular docking- and pharmacophore based- virtual screening are the two commonly employed computational approach in drug discovery. Molecular docking is a computer simulation procedure that predicts the binding orientations or conformations of a receptor-ligand complex and use this knowledge to predict the binding affinity between the molecules in the complex. Pharmacophore on the other hand, is a molecular framework that carries the essential features responsible for a drug's biological activity. Pharmacophore modelling can be structure or ligand- based virtual screening. In hierarchical approach, the database of ligands can be pre-filtered using a pharmacophore query followed by molecular docking simulation. Conclusion: Computational drug design is a cost- effective and less time-consuming approach. Keywords:Computer-aided drug design, molecular docking, Pharmacophore modelling
DOI : doi.org/10.51658/ABMS.202122.6
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