A Primer on QSAR/QSPR Modeling

Fundamental Concepts

  • Kunal Roy
  • Supratik Kar
  • Rudra Narayan Das

Part of the SpringerBriefs in Molecular Science book series (BRIEFSMOLECULAR)

Table of contents

  1. Front Matter
    Pages i-x
  2. Kunal Roy, Supratik Kar, Rudra Narayan Das
    Pages 1-36
  3. Kunal Roy, Supratik Kar, Rudra Narayan Das
    Pages 37-59
  4. Kunal Roy, Supratik Kar, Rudra Narayan Das
    Pages 61-103
  5. Kunal Roy, Supratik Kar, Rudra Narayan Das
    Pages 105-121

About this book


This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties. It explains how the sub-discipline of Cheminformatics is used for many applications such as risk assessment, toxicity prediction, property prediction and regulatory decisions apart from drug discovery and lead optimization. The authors also present, in basic terms, how QSARs and related chemometric tools are extensively involved in medicinal chemistry, environmental chemistry and agricultural chemistry for ranking of potential compounds and prioritizing experiments. At present, there is no standard or introductory publication available that introduces this important topic to students of chemistry and pharmacy. With this in mind, the authors have carefully compiled this brief in order to provide a thorough and painless introduction to the fundamental concepts of QSAR/QSPR modelling. The brief is aimed at novice readers.


Chemoinformatics for Drug Discovery Chemometric Modeling Drug Design Modelling QSAR Definition QSAR HELP QSAR Modelling QSAR Toolbox QSTR Modelling Quantitative Structure Toxicity Relationship

Authors and affiliations

  • Kunal Roy
    • 1
  • Supratik Kar
    • 2
  • Rudra Narayan Das
    • 3
  1. 1.Department of Pharmaceutical TechnologyJadavpur UniversityKolkataIndia
  2. 2.Department of Pharmaceutical TechnologyJadavpur UniversityKolkataIndia
  3. 3.Department of Pharmaceutical TechnologyJadavpur UniversityKolkataIndia

Bibliographic information