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Computational toxicology : methods and protocols

Author: Orazio Nicolotti
Publisher: New York, NY : Humana Press, [2018] ©2018
Series: Methods in molecular biology (Clifton, N.J.), v. 1800.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:
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  Read more...
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Genre/Form: Electronic books
Laboratory manuals
Additional Physical Format: Printed edition
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Orazio Nicolotti
ISBN: 9781493978991 1493978993 1493978985 9781493978984
OCLC Number: 1041852951
Notes: Includes index.
Description: 1 online resource (xvi, 587 pages) : illustrations (some color).
Contents: Molecular descriptors for structure-activity applications : a hands-on approach / Francesca Grisoni, Davide Ballabio, Roberto Todeschini, and Viviana Consonni --
OECD QSAR toolbox starts its second decade / Terry W. Schultz, Robert Diderich, Chanita D. Kuseva, and Ovanes G. Mekenyan --
QSAR : what else? / Giuseppina Gini --
(Q)SARs as adaptations to REACH information requirements / Toni Alasuvanto, Andrea Gissi, Tomasz Sobanski, Panagiotis Karamertzanis, and Mike Rasenberg --
Machine learning methods in computational toxicology / Igor I. Baskin --
Applicability domain : a step toward confident predictions and decidability for QSAR modeling / Supratik Kar, Kunal Roy, and Jerzy Leszczynski --
Molecular Similarity in Computational Toxicology / Matteo Floris and Stefania Olla --
Molecular docking for predictive toxicology / Daniela Trisciuzzi, Domenico Alberga, Francesco Leonetti, Ettore Novellino, Orazio Nicolotti, and Giuseppe F. Mangiatordi --
Criteria and application on the use of nontesting methods within a weight of evidence strategy / Anna Lombardo, Giuseppa Raitano, Domenico Gadaleta, and Emilio Benfenati --
Characterization and management of uncertainties in toxicological risk assessment : examples from the opinions of the european food safety authority / Alberto Mantovani --
Computational toxicology and drug discovery / Catrin Hasselgren and Glenn J. Myatt --
Approaching pharmacological space : events and components / Giulio Vistoli, Alessandro Pedretti, Angelica Mazzolari, and Bernard Testa --
Computational toxicology methods in chemical library design and high-throughput screening hit validation / Kirk E. Hevener --
Enalos suite : new cheminformatics platform for drug discovery and computational toxicology / Dimitra-Danai Varsou, Spyridon Nikolakopoulos, Andreas Tsoumanis, Georgia Melagraki, and Antreas Afantitis --
Ion channels in drug discovery and safety pharmacology / Paola Imbrici, Orazio Nicolotti, Francesco Leonetti, Diana Conte, and Antonella Liantonio --
Computational approaches in multitarget drug discovery / Luciana Scotti, Hamilton Mitsugu Ishiki, Marcelo Cavalcante Duarte, Tiago Branquinho Oliveira, and Marcus T. Scotti --
Nanoformulations for drug delivery : safety, toxicity, and efficacy / Antonio Lopalco and Nunzio Denora --
Toxicity potential of nutraceuticals / Ramesh C. Gupta, Ajay Srivastava, and Rajiv Lall --
Impact of pharmaceuticals on the environment : risk assessment using QSAR modeling approach / Supratik Kar, Kunal Roy, and Jerzy Leszczynski --
(Q)SAR methods for predicting genotoxicity and carcinogenicity : scientific rationale and regulatory Frameworks / Cecilia Bossa, Romualdo Benigni, Olga Tcheremenskaia, and Chiara Laura Battistelli --
Stem cell-based methods to predict developmental chemical toxicity / Hiroki Takahashi, Xian-Yang Qin, Hideko Sone, and Wataru Fujibuchi --
Predicting chemically induced skin sensitization by using in chemico/in vitro methods / Laura H. Rossi and Janine Ezendam --
Hepatotoxicity prediction by systems biology modeling of disturbed metabolic pathways using gene expression data / Oriol López-Massaguer, Manuel Pastor, Ferran Sanz, and Pablo Carbonell --
Nontest methods to predict acute toxicity : state of the art for applications of in silico methods / Ronan Bureau --
Predictive systems toxicology / Narsis A. Kiani, Ming-Mei Shang, Hector Zenil, and Jesper Tegner --
Chemoinformatic approach to assess toxicity of ionic liquids / Anita Sosnowska, Anna Rybinska-Fryca, Maciej Barycki, Karolina Jagiello, and Tomasz Puzyn --
Prediction of biochemical endpoints by the CORAL software : prejudices, paradoxes, and results / Andrey A. Toropov, Alla P. Toropova, Alessandra Roncaglioni, and Emilio Benfenati.
Series Title: Methods in molecular biology (Clifton, N.J.), v. 1800.
Responsibility: edited by Orazio Nicolotti.

Abstract:

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.

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