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Computational Toxicology

Methods and Protocols

  • Book
  • © 2018

Overview

Editors:
  1. Orazio Nicolotti

    1. Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari Aldo Moro, Bari, Italy

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  • Includes cutting-edge methods and protocols
  • Provides step-by-step detail essential for reproducible results
  • Contains key notes and implementation advice from the experts

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

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Table of contents (27 protocols)

  1. Front Matter

    Pages i-xvi
    Download chapter PDF

  2. Where We Are and Where We Are Going To

    1. Front Matter

      Pages 1-1
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    2. Molecular Descriptors for Structure–Activity Applications: A Hands-On Approach

      • Francesca Grisoni, Davide Ballabio, Roberto Todeschini, Viviana Consonni
      Pages 3-53

    3. The OECD QSAR Toolbox Starts Its Second Decade

      • Terry W. Schultz, Robert Diderich, Chanita D. Kuseva, Ovanes G. Mekenyan
      Pages 55-77

    4. QSAR: What Else?

      • Giuseppina Gini
      Pages 79-105

    5. (Q)SARs as Adaptations to REACH Information Requirements

      • Toni Alasuvanto, Andrea Gissi, Tomasz Sobanski, Panagiotis Karamertzanis, Mike Rasenberg
      Pages 107-115

  3. Molecular and Data Modeling

    1. Front Matter

      Pages 117-117
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    2. Machine Learning Methods in Computational Toxicology

      • Igor I. Baskin
      Pages 119-139

    3. Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling

      • Supratik Kar, Kunal Roy, Jerzy Leszczynski
      Pages 141-169

    4. Molecular Similarity in Computational Toxicology

      • Matteo Floris, Stefania Olla
      Pages 171-179

    5. Molecular Docking for Predictive Toxicology

      • Daniela Trisciuzzi, Domenico Alberga, Francesco Leonetti, Ettore Novellino, Orazio Nicolotti, Giuseppe F. Mangiatordi
      Pages 181-197

    6. Criteria and Application on the Use of Nontesting Methods within a Weight of Evidence Strategy

      • Anna Lombardo, Giuseppa Raitano, Domenico Gadaleta, Emilio Benfenati
      Pages 199-218

    7. Characterization and Management of Uncertainties in Toxicological Risk Assessment: Examples from the Opinions of the European Food Safety Authority

      • Alberto Mantovani
      Pages 219-229

  4. Impact in Drug Discovery and Development

    1. Front Matter

      Pages 231-231
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    2. Computational Toxicology and Drug Discovery

      • Catrin Hasselgren, Glenn J. Myatt
      Pages 233-244

    3. Approaching Pharmacological Space: Events and Components

      • Giulio Vistoli, Alessandro Pedretti, Angelica Mazzolari, Bernard Testa
      Pages 245-274

    4. Computational Toxicology Methods in Chemical Library Design and High-Throughput Screening Hit Validation

      • Kirk E. Hevener
      Pages 275-285

    5. Enalos Suite: New Cheminformatics Platform for Drug Discovery and Computational Toxicology

      • Dimitra-Danai Varsou, Spyridon Nikolakopoulos, Andreas Tsoumanis, Georgia Melagraki, Antreas Afantitis
      Pages 287-311

    6. Ion Channels in Drug Discovery and Safety Pharmacology

      • Paola Imbrici, Orazio Nicolotti, Francesco Leonetti, Diana Conte, Antonella Liantonio
      Pages 313-326

    7. Computational Approaches in Multitarget Drug Discovery

      • Luciana Scotti, Hamilton Mitsugu Ishiki, Marcelo Cavalcante Duarte, Tiago Branquinho Oliveira, Marcus T. Scotti
      Pages 327-345
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Keywords

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 with both 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.

Editors and Affiliations

  • Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari Aldo Moro, Bari, Italy

    Orazio Nicolotti

Bibliographic Information

  • Book Title: Computational Toxicology

  • Book Subtitle: Methods and Protocols

  • Editors: Orazio Nicolotti

  • Series Title: Methods in Molecular Biology

  • DOI: https://doi.org/10.1007/978-1-4939-7899-1

  • Publisher: Humana New York, NY

  • eBook Packages: Springer Protocols

  • Copyright Information: Springer Science+Business Media, LLC, part of Springer Nature 2018

  • Hardcover ISBN: 978-1-4939-7898-4Published: 23 June 2018

  • Softcover ISBN: 978-1-4939-9319-2Published: 10 December 2019

  • eBook ISBN: 978-1-4939-7899-1Published: 22 June 2018

  • Series ISSN: 1064-3745

  • Series E-ISSN: 1940-6029

  • Edition Number: 1

  • Number of Pages: XVI, 587

  • Number of Illustrations: 62 b/w illustrations, 115 illustrations in colour

  • Topics: Pharmacology/Toxicology

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