This book defines the use of computational approaches to predict the environmental toxicity and human health effects of organic chemicals.

This fully updated book explores all-new and revised protocols involving the use of in silico models, particularly with regard to pharmaceuticals. Divided into five sections, the volume covers the modeling of pharmaceuticals in the body, toxicity data for modeling purposes, in silico models for multiple endpoints, a number of platforms for evaluating pharmaceuticals, as well as an exploration of challenges, both scientific and sociological. Written for the highly successful Methods in Molecular Biology series, chapters include the kind of detail and implementation advice necessary for successful results. Authoritative and comprehensive, In Silico Methods for Predicting Drug Toxicity, Second Edition aims to guide the reader through the correct procedures needed to harness in silico models, a field which now touches a wide variety of research specialties.

CHEMOMETRICS AND CHEMINFORMATICS IN AQUATIC TOXICOLOGY Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.

Focusing on phytochemicals and their potential for drug discovery, this book offers a comprehensive resource on poisonous plants and their applications in chemistry and in pharmacology. Provides a comprehensive resource on phytotoxins, covering historical perspectives, modern applications, and their potential in drug discovery Covers the mechanisms, benefits, risks and management protocols of phytotoxins in a scientific laboratory and the usefulness in drug discovery Presents chapters in a carefully designed, clear order, making it an ideal resource for the academic researcher or the industry professional at any stage in their career

The sophistication of modelling and simulation technologies have improved dramatically over the past decade and their applications in toxicity prediction and risk assessment are of critical importance. The integration of predictive toxicology approaches will become increasingly necessary as industrial chemicals advance and as new pharmaceuticals enter the market. In this comprehensive discussion of predictive toxicology and its applications, leading experts express their views on the technologies currently available and the potential for future developments. The book covers a wide range of topics including in silico, in vitro and in vivo approaches that are being used in the safety assessment of chemical substances. It reflects the growing and urgent need to strengthen and improve our ability to predict the safety and risks posed by industrial and pharmaceutical chemicals in humans. The reader will find extensive information on the use of current animal models used for various toxicities and target mediated toxicities. Also discussed are the recent regulatory initiatives to improve the safety assessment of chemicals. The book provides an expert and comprehensive discussion on the current status and future directions of predictive toxicology and its application. The various chapters in the book also reflect the growing need for improvements in our technologies and abilities to predict toxicities of pharmaceutical and industrial chemicals to ensure product safety and protect public health.

Dieses Buch ist ein wichtiges Referenzwerk für Toxikologen in vielen Bereichen und bietet eine umfassende Analyse molekular Modellansätze und Strategien der Risikobewertung von pharmazeutischen und Umweltchemikalien. - Zeigt, was mit rechnergestützter Toxikologie aktuell erreicht werden kann, und wirft einen Blick auf zukünftige Entwicklungen. - Gibt Antworten zu Themen wie Datenquellen, Datenpflege, Behandlung, Modellierung und Interpretation kritischer Endpunkte im Hinblick auf Gefahrenbewertungen im 21. Jahrhundert. - Bündelt herausragende Konzepte und das Wissen führender Autoren in einem einzigartigen Referenzwerk. - Untersucht detailliert QSAR-Modelle, Eigenschaften physiochemischer Arzneistoffe, strukturbasiertes Drug Targeting, die Bewertung chemischer Mischungen und Umweltmodelle. - Behandelt zusätzlich die Sicherheitsbewertung von Verbraucherprodukten und den Bereich chemische Abwehr und bietet Kapitel zu Open-Source-Toxikologie und Big Data.

Animal experimentation has been one of the most controversial areas of animal use, mainly due to the intentional harms inflicted upon animals for the sake of hoped-for benefits in humans. Despite this rationale for continued animal experimentation, shortcomings of this practice have become increasingly more apparent and well-documented. However, these limitations are not yet widely known or appreciated, and there is a danger that they may simply be ignored. The 51 experts who have contributed to Animal Experimentation: Working Towards a Paradigm Change critically review current animal use in science, present new and innovative non-animal approaches to address urgent scientific questions, and offer a roadmap towards an animal-free world of science.