Published Paper Details:

In order to create safe and effective therapeutic agents, the quickly developing field of drug design combines chemistry, biology, pharmacology, and computer sciences. The majority of traditional drug discovery methods were empirical and relied on the trial-and-error screening of chemical compounds, which was costly, time-consuming, and linked to high clinical trial failure rates. This approach has been revolutionised by the development of rational drug design, which makes it possible to systematically identify and optimise therapeutic candidates based on molecular-level knowledge of biological targets. The two most important methods for finding molecules with improved selectivity and reduced toxicity are structure-based drug design (SBDD) and ligand-based drug design (LBDD). The creation of targeted and customised treatments has been made possible by the continued improvement in precision brought about by the combination of genomes, proteomics, bioinformatics, and nanotechnology. De novo molecular design, quantum chemistry, and machine learning algorithms are examples of recent developments that have greatly shortened development times and increased success rates. The evolution of drug discovery, basic concepts of rational drug design, and the function of chemistry, contemporary computational tools, lead identification techniques, recent developments, applications, difficulties, and hopes for the future are all highlighted in this overview. All things considered, innovative drug design techniques signify a paradigm change towards patient-centered, effective, and data-driven pharmaceutical development