The network approaches of systems pharmacology and toxicology serve
as early predictors of the most relevant screening approach to
pursue both in drug discovery and development and ecotoxicological
assessments. Computational approaches have the potential to improve
toxicological experimental design, enable more rapid drug efficacy
and safety testing and also reduce the number of animals used in
experimentation. Rapid advances in availability of computing
technology hold tremendous promise for advancing applied and basic
science and increasing the efficiency of risk assessment. This book
provides an understanding of the basic principles of computational
toxicology and the current methods of predictive toxicology using
chemical structures, toxicity-related databases, in silico
chemical-protein docking, and biological pathway tools. The book
begins with an introduction to systems pharmacology and toxicology
and computational tools followed by a section exploring modelling
adverse outcomes and events. The second part of the book covers the
discovery of protein targets and the characterisation of
toxicant-protein interactions. Final chapters include case studies
and additionally discuss interactions between phytochemicals and
Western therapeutics. This book will be useful for scientists
involved in environmental research and risk assessment. It will be
a valuable resource for postgraduate students and researchers
wishing to learn about key methods used in studying biological
targets both from a toxicity and pharmacological activity
standpoint.
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