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In Silico Methods to Predict Relevant Toxicological Endpoints of Bioactive Substances

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Functional Properties of Advanced Engineering Materials and Biomolecules

Part of the book series: Engineering Materials ((ENG.MAT.))

Abstract

Toxicity assessment is an essential step in the development of drugs, agrochemicals and other bioactive substances. In silico toxicity prediction, or computational toxicology, has been growing fast during the last years mainly due to advantageous cost and labor reduction, and avoidance of experiments using animals. Considering the vast number of software available for toxicity prediction, one should be aware to pick up the right software for the right task. Herein, we aim to describe the main software as well as corresponding methodologies behind them, that are able to provide reliable and accurate results for diverse toxicological endpoints. We give special emphasis to software based on quantitative structure–activity relationships, expert systems and machine learning methodologies. With this in mind, we hope that this chapter content may serve as a valuable guide to select toxicity prediction software, and also to reinforce their usefulness towards researches concerning the development of bioactive substances.

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Authors and Affiliations

  1. Departamento de Química, Faculdade de Filosofia, Ciências E Letras de Ribeirão Preto (FFCLRP), Universidade de São Paulo (USP), Av. Bandeirantes, Ribeirão Preto, 3900, 14090-901, Brazil

    Guilherme Martins Silva & Carlos Henrique Tomich de Paula da Silva

  2. Faculdade de Ciências Farmacêuticas de Ribeirão Preto (FCFRP), Universidade de São Paulo (USP), Av. do Café, s/n, Ribeirão Preto, 14040-903, Brazil

    Leonardo Bruno Federico & Carlos Henrique Tomich de Paula da Silva

  3. Laboratory for Molecular Modeling, UNC Eshelman School of Pharmacy, University of North Carolina At Chapel Hill, Chapel Hill, NC, 27599, USA

    Vinicius Medeiros Alves

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  1. Department de Química, Federal University of Technology—Paraná, Londrina, Paraná, Brazil

    Felipe A. La Porta

  2. Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro, Brazil

    Carlton A. Taft

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Silva, G.M., Federico, L.B., Alves, V.M., de Paula da Silva, C.H.T. (2021). In Silico Methods to Predict Relevant Toxicological Endpoints of Bioactive Substances. In: La Porta, F.A., Taft, C.A. (eds) Functional Properties of Advanced Engineering Materials and Biomolecules. Engineering Materials. Springer, Cham. https://doi.org/10.1007/978-3-030-62226-8_22

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