Computational Toxicology

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 with both 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.

Includes cutting-edge methods and protocols Provides step-by-step detail essential for reproducible results Contains key notes and implementation advice from the experts

Inhalt
Molecular Descriptors For Structure-Activity Applications: A Hands-On Approach.- The OECD QSAR Toolbox Starts Its Second Decade.- QSAR: What Else? .- (Q)SARs as Adaptations to REACH Information Requirements.- Machine Learning Methods In Computational Toxicology.- Applicability Domain: A Step Toward Confident Predictions And Decidability for QSAR Modeling.- Molecular Similarity In Computational Toxicology.- Molecular Docking for Predictive Toxicology.- Criteria and Application on the use of Non-Testing Methods within a Weight of Evidence Strategy.- Characterization and Management of Uncertainties in Toxicological Risk Assessment: Examples from the Opinions of the European Food Safety Authority.- Computational Toxicology and Drug Discovery.- Approaching Pharmacological Space: Events and Components.- Computational Toxicology Methods in Chemical Library Design and High-Throughput Screening Hit Validation.- Enalos Suite:New Cheminformatics Platform for Drug Discovery and Computational Toxicology.- Ion Channels In Drug Discovery and Safety Pharmacology.- Computational Approaches in Multi-Target Drug Discovery.- Nano-Formulations for Drug Delivery: Safety, Toxicity, and Efficacy.- Toxicity Potential Of Nutraceuticals.- Impact of Pharmaceuticals on the Environment: Risk Assessment using QSAR Modeling Approach.- (Q)SAR Methods for Predicting Genotoxicity and Carcinogenicity: Scientific Rationale and Regulatory Frameworks.- Stem Cell-Based Methods to Predict Developmental Chemical Toxicity.- Predicting Chemically-Induced Skin Sensitisation by using In Chemico/In Vitro Methods.- Hepatotoxicity Prediction by Systems Biology Modeling of Disturbed Metabolic Pathways using Gene Expression Data.- Non-Test Methods to Predict Acute Toxicity: State of Art for Applications of In Silico Methods.- Predictive Systems Toxicology.- Chemoinformatic Approach to Assess Toxicity of Ionic Liquids.- Prediction of Biochemical Endpoints by the CORAL Software: Prejudices, Paradoxes, and Results.