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Elsevier

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment

  • 1st Edition - March 3, 2015
  • Latest edition
  • Authors: Kunal Roy, Supratik Kar, Rudra Narayan Das
  • Language: English

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relati… Read more

Description

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods.

Key features

  • Includes numerous practical examples related to QSAR methods and applications
  • Follows the Organization for Economic Co-operation and Development principles for QSAR model development
  • Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools

Readership

New researchers, professors and graduate students across the pharmaceutical sciences (including pharmacology, toxicology and medicinal chemistry); secondary audience of regulatory officials and risk assessors in toxicology and environmental health

Table of contents

  • Dedication
  • Foreword
  • References
  • Preface
  • Chapter 1. Background of QSAR and Historical Developments
    • 1.1 Introduction
    • 1.2 Physicochemical Aspects of Biological Activity of Drugs and Chemicals
    • 1.3 Structure–Activity Relationship
    • 1.4 Historical Development of QSARs: A Journey of Knowledge Enrichment
    • 1.5 Applications of QSAR
    • 1.6 Regulatory Perspectives of QSAR
    • 1.7 Overview and Conclusion
    • References
  • Chapter 2. Chemical Information and Descriptors
    • 2.1 Introduction
    • 2.2 Concept of Descriptors
    • 2.3 Type of Descriptors
    • 2.4 Descriptors Commonly Used in QSAR Studies
    • 2.5 Overview and Conclusion
    • References
  • Chapter 3. Classical QSAR
    • 3.1 Introduction
    • 3.2 The Free–Wilson Model
    • 3.3 The Fujita–Ban Model
    • 3.4 The LFER Model
    • 3.5 Kubinyi’s Bilinear Model
    • 3.6 The Mixed Approach
    • 3.7 Overview and Conclusions
    • References
  • Chapter 4. Topological QSAR
    • 4.1 Introduction
    • 4.2 Topology: A Method of Chemical Structure Representation
    • 4.3 Graphs and Matrices: Platforms for the Topological Paradigm
    • 4.4 Topological Indices
    • 4.5 Conclusion and Possibilities
    • References
  • Chapter 5. Computational Chemistry
    • 5.1 Introduction
    • 5.2 Computer Use in Chemistry
    • 5.3 Conformational Analysis and Energy Minimization
    • 5.4 Molecular Mechanics
    • 5.5 Molecular Dynamics
    • 5.6 Quantum Mechanics
    • 5.7 Overview and Conclusion
    • References
  • Chapter 6. Selected Statistical Methods in QSAR
    • 6.1 Introduction
    • 6.2 Regression-Based Approaches
    • 6.3 Classification-Based QSAR
    • 6.4 Machine Learning Techniques
    • 6.5 Conclusion
    • References
  • Chapter 7. Validation of QSAR Models
    • 7.1 Introduction
    • 7.2 Different Validation Methods
    • 7.3 A Practical Example of the Calculation of Common Validation Metrics and the AD
    • 7.4 QSAR model reporting format
    • 7.5 Overview and Conclusion
    • References
  • Chapter 8. Introduction to 3D-QSAR
    • 8.1 Introduction
    • 8.2 Comparative Molecular Field Analysis
    • 8.3 Comparative Molecular Similarity Indices Analysis
    • 8.4 Molecular Shape Analysis
    • 8.5 Receptor Surface Analysis
    • 8.6 Other Approaches
    • 8.7 Overview and Conclusions
    • References
  • Chapter 9. Newer QSAR Techniques
    • 9.1 Introduction
    • 9.2 HQSAR
    • 9.3 G-QSAR
    • 9.4 Other Approaches
    • 9.5 Overview and Conclusions
    • References
  • Chapter 10. Other Related Techniques
    • 10.1 Introduction
    • 10.2 Pharmacophore
    • 10.3 Structure-Based Design–Docking
    • 10.4 Combination of Structure- and Ligand-Based Design Tools
    • 10.5 In Silico Screening of Chemical Libraries: VS
    • 10.6 Overview and Conclusions
    • References
  • Chapter 11. SAR and QSAR in Drug Discovery and Chemical Design—Some Examples
    • 11.1 Introduction
    • 11.2 Successful Applications of QSAR and Other In Silico Methods: Representative Examples
    • 11.3 Conclusion
    • References
  • Chapter 12. Future Avenues
    • 12.1 Introduction
    • 12.2 Application Areas
    • 12.3 Conclusion
    • References
  • Index

Review quotes

"...a handy reference for beginners in this field. Score: 62 - 2 Stars"—Doody's

Product details

  • Edition: 1
  • Latest edition
  • Published: March 3, 2015
  • Language: English

About the authors

KR

Kunal Roy

Dr. Kunal Roy is Professor & Ex-Head in the Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India (https://sites.google.com/site/kunalroyindia). He has been a recipient of Commonwealth Academic Staff Fellowship (University of Manchester, 2007) and Marie Curie International Incoming Fellowship (University of Manchester, 2013) and a former visiting scientist of Istituto di Ricerche Farmacologiche "Mario Negri" IRCCS, Milano. Italy. The field of his research interest is Quantitative Structure-Activity Relationship (QSAR) and Molecular Modeling with application in Drug Design, Property Modeling and Predictive Ecotoxicology. Dr. Roy has published more than 450 research articles (ORCID: http://orcid.org/0000-0003-4486-8074) in refereed journals (current SCOPUS h index 57; total citations to date more than 17500). He has also coauthored three QSAR-related books (Academic Press and Springer), edited thirteen QSAR books (Springer, Academic Press, and IGI Global), and published twenty five book chapters. Dr. Roy is the Co-Editor-in-Chief of Molecular Diversity (Springer Nature) and an Associate Editor of Computational and Structural Biotechnology Journal (Elsevier). Dr. Roy serves on the Editorial Boards of several International Journals including (1) European Journal of Medicinal Chemistry (Elsevier); (2) Journal of Molecular Graphics and Modelling (Elsevier); (3) Chemical Biology and Drug Design (Wiley); (4) Expert Opinion on Drug Discovery (Informa). Apart from this, Prof. Roy is a regular reviewer for QSAR papers in different journals. Prof. Roy has been a participant in the EU funded projects nanoBRIDGES and IONTOX apart from several national Government funded projects (UGC, AICTE, CSIR, ICMR, DBT, DAE). Prof. Roy has recently been placed in the list of the World's Top 2% science-wide author database (whole career data) (World rank 52 in the subfield of Medicinal & Biomolecular Chemistry) (Ioannidis, John P.A. (2025), "August 2025 data-update for "Updated science-wide author databases of standardized citation indicators", Elsevier Data Repository, V8, link: http://doi.org.ucc.idm.oclc.org/10.17632/btchxktzyw.8).

Affiliations and expertise
Professor, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India

SK

Supratik Kar

Affiliations and expertise
MPharm, Researcher, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India

RD

Rudra Narayan Das

Affiliations and expertise
MPharm, Researcher, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India

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