Abstract

Predictive toxicology is a new emerging multifaceted research field aimed at protecting human health and environment from risks posed by chemicals. Such issue is of extreme public relevance and requires a multidisciplinary approach where the experience in medicinal chemistry is of utmost importance. Herein, we will survey some basic recommendations to gather good data and then will review three recent case studies to show how strategies of ligand- and structure-based molecular design, widely applied in medicinal chemistry, can be adapted to meet the more restrictive scientific and regulatory goals of predictive toxicology. In particular, we will report: Docking-based classification models to predict the estrogenic potentials of chemicals. Predicting the bioconcentration factor using biokinetics descriptors. Modeling oral sub-chronic toxicity using a customized k-nearest neighbors (k-NN) approach.

Autore Pugliese

• Nicolotti Orazio

Tutti gli autori

• CAROTTI A.;MANGIATORDI G.F.;NICOLOTTI O.

Titolo volume/Rivista

Non Disponibile

Anno di pubblicazione

2016

ISSN

Non Disponibile

ISBN

978-1-4939-3607-6; 978-1-4939-3609-0; 978-1-4939-3607-6; 978-1-4939-3609-0

Numero di citazioni Wos

Nessuna citazione

Ultimo Aggiornamento Citazioni

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Numero di citazioni Scopus

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Ultimo Aggiornamento Citazioni

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Settori ERC

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Codici ASJC

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