In Silico Methods for Predicting Drug Toxicity

This detailed volume explores in silico methods for pharmaceutical toxicity by combining the theoretical advanced research with the practical application of the tools. Beginning with a section covering sophisticated models addressing the binding to receptors, pharmacokinetics and adsorption, metabolism, distribution, and excretion, the book continues with chapters delving into models for specific toxicological and ecotoxicological endpoints, as well as broad views of the main initiatives and new perspectives which will very likely improve our way of modelling pharmaceuticals. Written for the highly successful Methods in Molecular Biology series, chapters include the kind of detailed implementation advice that is key for achieving successful research results. Authoritative and practical, In Silico Methods for Predicting Drug Toxicity offers the advantage of incorporating data and knowledge from different fields, such as chemistry, biology, -omics, and pharmacology, to achieve goals in this vital area of research.

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

Inhalt
QSAR Methods.- In Silico 3D-Modelling of Binding Activities.- Modeling Pharmacokinetics.- Modeling ADMET.- In Silico Prediction of Chemically-Induced Mutagenicity: How to Use QSAR Models and Interpret Their Results.- In Silico Methods for Carcinogenicity Assessment.- VirtualToxLab: Exploring the Toxic Potential of Rejuvenating Substances Found in Traditional Medicines.- In Silico Model for Developmental Toxicity: How to Use QSAR Models and Interpret Their Results.- In Silico Models for Repeated Dose Toxicity (RDT): Prediction of the No Observed Adverse Effect Level (NOAEL) and Lowest Observed Adverse Effect Level (LOAEL) for Drugs.- In Silico Models for Acute Systemic Toxicity.- In Silico Models forHepatotoxicity.- In Silico Models for Ecotoxicity of Pharmaceuticals.- Use of Read-Across Tools.- Adverse Outcome Pathways as Tools to Assess Drug-Induced Toxicity.- A Systems Biology Approach for Identifying Hepatotoxicant Groups Based on Similarity in Mechanisms of Action and Chemical Structure.- In Silico Study of In Vitro GPCR Assays by QSAR Modeling.- Taking Advantage of Databases.- QSAR Models at the United States FDA/NCTR.- A Round Trip from Medicinal Chemistry to Predictive Toxicology.- The Use of In Silico Models Within a Large Pharmaceutical Company.- The Consultancy Activity on In Silico Models for Genotoxic Prediction of Pharmaceutical Impurities.