CADD: - Exploring the Digital Frontier in Drug Designing

The use of computers in designing drugs has changed the way scientists come up with new medications, and this has been made possible by advances in computer science and biochemistry. CADD was started in the 1960s but is now an indispensable tool for drug identification, optimization, and validation. Interdisciplinary research involving computational chemistry, structural biology, pharmacology, and organic synthesis allows for rational design of novel therapeutic agents. Recently, progressions have been made towards three-dimensional structures of biological macromolecules, novel chemical space expansion methods and improved computational techniques that are pushing CADD into the forefront of drug discovery endeavors. Structure-Based Drug Design (SBBD) utilizes three-dimensional (3D) structure information about biological macromolecules to enable the design and optimization of chemical structures with appropriate interaction profiles against target molecules. This has led to many successful cases including fragment-based approaches for lead optimization on critical viral enzymes. Ligand-Based Drug Design (LBDD) is focused on achieving optimal interactions between small molecules and biological targets exemplified by Flurbiprofen and Oxadiazoles because of such successes. The paper is a detailed examination of Structure-Based Drug Design (SBDD) and Ligand-Based Drug Design (LBDD), stressing their interdependence in drug discovery. It also outlines the recent trends in drug discovery which have seen a huge revolution in structural biology, an extensive growth of chemical space and emergence of computational methodologies using 3D structures as well as ligand data. In addition, the paper discusses the uses, problems, and prospects of CADD in drug discovery with a bias towards its potential to transform pharmaceutical research and revolutionize drug discovery and development landscape.