From Molecules to Medicine: Investigating the Evolution of Chemical Entities for Therapeutic Use through QSAR Analysis

Abstract: Quantitative Structure-Activity Relationship (QSAR) is a computer-based tool that depicts empirical aspects in drug modeling. While it was limited to physical organic chemistry for the past fifty years, QSAR modeling has been diversified and has become more challenging, especially in drug design. From physicochemical property prediction to toxicity predictions, ADME properties, and data mining, it has changed the perspective in drug designing. This innovation was much needed in drug design due to the increasing complexity of the process, which demands more proficient tools and a lower probability of errors. However, when it comes to challenges like predicting potency, fast structure-activity generation, and series design, QSAR has much to offer in the near future. This article aims to give an overview of modern drug chemistry and the importance of various QSAR approaches in drug designing across various fields. The present manuscript discusses the application of QSAR methods in drug design and development, along with a historical overview of various QSAR approaches, supported by relevant examples.