Computational Toxicology

Methods and Protocols

  • Orazio Nicolotti

Part of the Methods in Molecular Biology book series (MIMB, volume 1800)

Table of contents

  1. Front Matter
    Pages i-xvi
  2. Where We Are and Where We Are Going To

    1. Front Matter
      Pages 1-1
    2. Francesca Grisoni, Davide Ballabio, Roberto Todeschini, Viviana Consonni
      Pages 3-53
    3. Terry W. Schultz, Robert Diderich, Chanita D. Kuseva, Ovanes G. Mekenyan
      Pages 55-77
    4. Giuseppina Gini
      Pages 79-105
    5. Toni Alasuvanto, Andrea Gissi, Tomasz Sobanski, Panagiotis Karamertzanis, Mike Rasenberg
      Pages 107-115
  3. Molecular and Data Modeling

    1. Front Matter
      Pages 117-117
    2. Matteo Floris, Stefania Olla
      Pages 171-179
    3. Daniela Trisciuzzi, Domenico Alberga, Francesco Leonetti, Ettore Novellino, Orazio Nicolotti, Giuseppe F. Mangiatordi
      Pages 181-197
    4. Anna Lombardo, Giuseppa Raitano, Domenico Gadaleta, Emilio Benfenati
      Pages 199-218
  4. Impact in Drug Discovery and Development

    1. Front Matter
      Pages 231-231
    2. Catrin Hasselgren, Glenn J. Myatt
      Pages 233-244
    3. Giulio Vistoli, Alessandro Pedretti, Angelica Mazzolari, Bernard Testa
      Pages 245-274
    4. Dimitra-Danai Varsou, Spyridon Nikolakopoulos, Andreas Tsoumanis, Georgia Melagraki, Antreas Afantitis
      Pages 287-311
    5. Paola Imbrici, Orazio Nicolotti, Francesco Leonetti, Diana Conte, Antonella Liantonio
      Pages 313-326
    6. Luciana Scotti, Hamilton Mitsugu Ishiki, Marcelo Cavalcante Duarte, Tiago Branquinho Oliveira, Marcus T. Scotti
      Pages 327-345
    7. Antonio Lopalco, Nunzio Denora
      Pages 347-365
    8. Ramesh C. Gupta, Ajay Srivastava, Rajiv Lall
      Pages 367-394
  5. Predicting Human Health Toxicology Endpoints

    1. Front Matter
      Pages 445-445
    2. Cecilia Bossa, Romualdo Benigni, Olga Tcheremenskaia, Chiara Laura Battistelli
      Pages 447-473
    3. Hiroki Takahashi, Xian-Yang Qin, Hideko Sone, Wataru Fujibuchi
      Pages 475-483
    4. Oriol López-Massaguer, Manuel Pastor, Ferran Sanz, Pablo Carbonell
      Pages 505-518
    5. Narsis A. Kiani, Ming-Mei Shang, Hector Zenil, Jesper Tegner
      Pages 535-557
    6. Anita Sosnowska, Anna Rybinska-Fryca, Maciej Barycki, Karolina Jagiello, Tomasz Puzyn
      Pages 559-571
    7. Andrey A. Toropov, Alla P. Toropova, Alessandra Roncaglioni, Emilio Benfenati
      Pages 573-583
  6. Back Matter
    Pages 585-587

About this book


This volume explores techniques that are currently used to understand solid target-specific models in computational toxicology. The chapters are divided into four sections and discuss topics such as molecular descriptors, QSAR and read-across; molecular and data modeling techniques to comply both with scientific and regulatory sides; computational toxicology in drug discovery; and strategies on how to predict various human-health toxicology endpoints. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the methods and software tools used, step-by-step, readily reproducible computational protocols, and tips on troubleshooting and avoiding known pitfalls.

Comprehensive and cutting-edge, Computational Toxicology: Methods and Protocols is a valuable resource for researchers who are interested in learning more about this expanding field.


Target-specific models Drug discovery Drug development Computer-based models Toxicology endpoint prediction

Editors and affiliations

  • Orazio Nicolotti
    • 1
  1. 1.Dipartimento di Farmacia-Scienze del FarmacoUniversità degli Studi di Bari Aldo MoroBariItaly

Bibliographic information

  • DOI
  • Copyright Information Springer Science+Business Media, LLC, part of Springer Nature 2018
  • Publisher Name Humana Press, New York, NY
  • eBook Packages Springer Protocols
  • Print ISBN 978-1-4939-7898-4
  • Online ISBN 978-1-4939-7899-1
  • Series Print ISSN 1064-3745
  • Series Online ISSN 1940-6029
  • Buy this book on publisher's site