© 2017

Advances in QSAR Modeling

Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences

  • Kunal Roy

Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 24)

Table of contents

  1. Front Matter
    Pages i-x
  2. Theory

    1. Front Matter
      Pages 1-1
    2. Watshara Shoombuatong, Philip Prathipati, Wiwat Owasirikul, Apilak Worachartcheewan, Saw Simeon, Nuttapat Anuwongcharoen et al.
      Pages 3-55
    3. Károly Héberger, Anita Rácz, Dávid Bajusz
      Pages 89-104
  3. Methods

    1. Front Matter
      Pages 105-105
    2. P. Polishchuk, E. Mokshyna, A. Kosinskaya, A. Muats, M. Kulinsky, O. Tinkov et al.
      Pages 107-147
    3. Azadi Golbamaki, Alessio Mauro Franchi, Giuseppina Gini
      Pages 149-165
    4. Dragos Horvath, Gilles Marcou, Alexandre Varnek
      Pages 167-199
  4. Applications

    1. Front Matter
      Pages 201-201
    2. Mario Omar García-Sánchez, Maykel Cruz-Monteagudo, José L. Medina-Franco
      Pages 303-338
    3. George Lambrinidis, Fotios Tsopelas, Costas Giaginis, Anna Tsantili-Kakoulidou
      Pages 339-384
    4. Iseult Lynch, Antreas Afantitis, Georgios Leonis, Georgia Melagraki, Eugenia Valsami-Jones
      Pages 385-424
    5. Ester Papa, Jon A. Arnot, Alessandro Sangion, Paola Gramatica
      Pages 425-451
    6. Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Robert Rallo, Danuta Leszczynska, Jerzy Leszczynski
      Pages 453-469
    7. Mabrouk Hamadache, Abdeltif Amrane, Othmane Benkortbi, Salah Hanini, Latifa Khaouane, Cherif Si Moussa
      Pages 471-501
  5. Back Matter
    Pages 553-555

About this book


The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool.
This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.


Quantitative Structure-Activity Relationships QSAR Modeling QSPR Modeling QSAR Drug Discovery QSAR Drug Design QSAR Environmental Research QSAR Food Research QSAR Agrochemistry QSAR Environmental Toxicology QSAR Carcinogenicity QSAR Modeling of Nanomaterials QSAR Food Chemistry QSAR Pharmaceuticals QSAR Nanomaterials QSAR Pharmacy QSAR Hybrid Models

Editors and affiliations

  • Kunal Roy
    • 1
  1. 1.Department of Pharmaceutical TechnologyJadavpur UniversityKolkataIndia

About the editors

Prof. Dr. Kunal Roy is a Professor of the Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology Jadavpur University, Kolkata India. He was previously a Marie Curie International Incoming Fellow and Commonwealth Academic Staff Fellow at the University of Manchester, UK. Prof. Roy has published over 240 articles in peer reviewed journals, two books, one edited book as well as ten book chapters.

Bibliographic information

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