Quantitative Structure-Activity Relationship And its Application in Drug Discovery

  • Unique Paper ID: 194226
  • PageNo: 4221-4227
  • Abstract:
  • Quantitative Structure-Activity Relationship (QSAR) is a mathematical method that finds a quantitative link between the chemical structure of a group of compounds or molecules and their pharmacological activity. Quantitative Structure-Activity Relationship analysis is a ligand-based drug design technique used in drug design and medicinal chemistry. This review gives a full picture of the QSAR method, covering the most important steps: preparing the data, calculating molecular descriptors, building the model, and testing it. It has changed from a Quantitative Structure-Activity Relationship to a 3D-Quantitative Structure-Activity Relationship over time. Quantitative Structure-Activity Relationship (QSAR) retroversion models connect a group of "predictor" variables (X) to the strength of the response variable (Y). In Quantitative Structure-Activity Relationship modeling, the predictors are physicochemical properties. Quantitative Structure-Activity Relationship (QSAR) models initially encapsulate the correlation between chemical structure and biological activity within a dataset of chemicals. Second, Quantitative Structure-Activity relationship models use quantitative structure–property relationships to guess what new chemicals will do. In these models, the physicochemical property is the response variable. This method helps find important molecular features that affect activity and improve lead compounds. QSAR helps figure out how new compounds will act, which is useful for drug design, figuring out how toxic a substance is, and making chemicals with certain properties. Quantitative structure- activity relationship is a useful tool in drug discovery and computational chemistry. It helps scientists make molecules that are safer and work better.

Copyright & License

Copyright © 2026 Authors retain the copyright of this article. This article is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

BibTeX

@article{194226,
        author = {Miss. Pranali Jadhav and Miss. Kajal Ingavale and Miss. Kusum Hanber and Dr. Bhagyesh Janugade and Ms. Sushama Garud},
        title = {Quantitative Structure-Activity Relationship And its Application in Drug Discovery},
        journal = {International Journal of Innovative Research in Technology},
        year = {2026},
        volume = {12},
        number = {10},
        pages = {4221-4227},
        issn = {2349-6002},
        url = {https://ijirt.org/article?manuscript=194226},
        abstract = {Quantitative Structure-Activity Relationship (QSAR) is a mathematical method that finds a quantitative link between the chemical structure of a group of compounds or molecules and their pharmacological activity. Quantitative Structure-Activity Relationship analysis is a ligand-based drug design technique used in drug design and medicinal chemistry. This review gives a full picture of the QSAR method, covering the most important steps: preparing the data, calculating molecular descriptors, building the model, and testing it. It has changed from a Quantitative Structure-Activity Relationship to a 3D-Quantitative Structure-Activity Relationship over time. Quantitative Structure-Activity Relationship (QSAR) retroversion models connect a group of "predictor" variables (X) to the strength of the response variable (Y). In Quantitative Structure-Activity Relationship modeling, the predictors are physicochemical properties. Quantitative Structure-Activity Relationship (QSAR) models initially encapsulate the correlation between chemical structure and biological activity within a dataset of chemicals. Second, Quantitative Structure-Activity relationship models use quantitative structure–property relationships to guess what new chemicals will do. In these models, the physicochemical property is the response variable. This method helps find important molecular features that affect activity and improve lead compounds. QSAR helps figure out how new compounds will act, which is useful for drug design, figuring out how toxic a substance is, and making chemicals with certain properties. Quantitative structure- activity relationship is a useful tool in drug discovery and computational chemistry. It helps scientists make molecules that are safer and work better.},
        keywords = {QSAR, Biological activity, Drug Design, Predictor, Physicochemical properties.},
        month = {March},
        }

Cite This Article

Jadhav, M. P., & Ingavale, M. K., & Hanber, M. K., & Janugade, D. B., & Garud, M. S. (2026). Quantitative Structure-Activity Relationship And its Application in Drug Discovery. International Journal of Innovative Research in Technology (IJIRT), 12(10), 4221–4227.

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