A Comprehensive Review on Drug Design: Principles, Approaches, and Recent Advances

Abstract

Drug design is a multidisciplinary process aimed at developing new therapeutic agents by understanding molecular targets and mechanisms of action. This review summarizes key strategies in drug design, including structure-based, ligand-based, and computational approaches, while emphasizing the role of molecular modeling and bioinformatics in modern drug discovery. Unlike traditional discovery methods that relied on trial-and-error, modern drug design focuses on understanding the structure and function of biological targets such as proteins, enzymes, or receptors. Using this knowledge, researchers design small molecules or biologics that can interact with these targets in a specific way, similar to how a key fits into a lock. A key element of contemporary pharmaceutical research is drug design, which combines the fields of chemistry, biology, and computational sciences to produce potent therapeutic agents. Drug discovery has significantly accelerated while lowering costs and failures thanks to strategies like structure-based and ligand-based design, which are backed by computational tools like molecular docking, pharmacophore modeling, QSAR, and ADMET analysis. Even though problems like toxicity, drug resistance, and high attrition rates still exist, improvements in high-throughput screening, machine learning, and artificial intelligence are improving precision and effectiveness. All things considered, drug design is still crucial to creating novel, secure, and focused medications that will influence the direction of individualized healthcare in the future.