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This detailed volume explores in silico methods forpharmaceutical toxicity by combiningthe theoretical advanced research with the practical application of the tools.Beginning with a section covering sophisticated models addressing the bindingto receptors, pharmacokinetics and adsorption, metabolism, distribution, andexcretion, the book continues with chapters delving into models for specifictoxicological and ecotoxicological endpoints, as well as broad views of themain initiatives and new perspectives which will very likely improve our way ofmodelling pharmaceuticals. Written for the highly successful Methods in Molecular Biology series,chapters include the kind of detailed implementation advice that is key forachieving successful research results.
Authoritative and practical, In Silico Methods for Predicting DrugToxicity offers the advantage of incorporating data and knowledge fromdifferent fields, such as chemistry, biology, -omics, and pharmacology, toachieve goals in this vital area of research.
List of contents
QSAR Methods.- InSilico 3D-Modelling of Binding Activities.- Modeling Pharmacokinetics.- ModelingADMET.- In Silico Prediction of Chemically-Induced Mutagenicity: How to UseQSAR Models and Interpret Their Results.- In Silico Methods for CarcinogenicityAssessment.- VirtualToxLab: Exploring the Toxic Potential of RejuvenatingSubstances Found in Traditional Medicines.- In Silico Model for DevelopmentalToxicity: How to Use QSAR Models and Interpret Their Results.- In Silico Modelsfor Repeated Dose Toxicity (RDT): Prediction of the No Observed Adverse EffectLevel (NOAEL) and Lowest Observed Adverse Effect Level (LOAEL) for Drugs.- InSilico 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 SystemsBiology Approach for Identifying Hepatotoxicant Groups Based on Similarity inMechanisms of Action and Chemical Structure.- In Silico Study of In Vitro GPCRAssays by QSAR Modeling.- Taking Advantage of Databases.- QSAR Models at theUnited States FDA/NCTR.- A Round Trip from Medicinal Chemistry to PredictiveToxicology.- The Use of In Silico Models Within a Large Pharmaceutical Company.-The Consultancy Activity on In Silico Models for Genotoxic Prediction ofPharmaceutical Impurities.
Summary
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.
