Computational Toxicology

Methods and Protocols

AvOrazio Nicolotti

Inbunden, Engelska, 2024

Del 2834 i serien Methods in Molecular Biology

1 977 kr

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Beskrivning

Chapters are divided into four sections, detailing molecular descriptors, QSAR and read-across, molecular and data modeling techniques, computational toxicology in drug discovery, molecular fingerprints, AI techniques, and safe drug design.

Produktinformation

Utgivningsdatum:2024-09-24
Mått:178 x 254 x 25 mm
Vikt:1 008 g
Format:Inbunden
Språk:Engelska
Serie:Methods in Molecular Biology
Antal sidor:445
Upplaga:2
Förlag:Springer-Verlag New York Inc.
ISBN:9781071640029

Utforska kategorier

Farmakologi inom Medicin
Biovetenskap inom Naturvetenskap och teknik

Innehållsförteckning

QSAR: Using the Past to Study the Present.- Molecular similarity in predictive toxicology with a focus on the q-RASAR technique.- Weight of Evidence: criteria and applications.- Integration of QSAR and NAM in the Read Across process for an effective and relevant toxicological assessment.- Automated workflows for data curation and machine learning to develop Quantitative Structure-Activity Relationships.- Applicability Domain for Trustable Predictions.- The potential of molecular docking for predictive toxicology.- Computational toxicology methods in chemical library design and high-throughput screening hit validation.- Toxicity potential of nutraceuticals.- Development, use and validation of (Q)SARs for predicting genotoxicity and carcinogenicity: experiences from Italian National Institute of Health activities .- Adverse outcome pathways mechanistically describing hepatotoxicity.- Machine learning in early prediction of metabolism of drugs.- In vitro cell-based MTT and Crystal Violet assays for drug toxicity screening.- Recent advances in nanodrug delivery systems production, efficacy, safety and toxicity.- Investigating the benefit-risk profile of drugs: from spontaneous reporting systems to real word data for pharmacovigilance.- MolPredictX – a Pioneer Mobile App Version for Online Biological Activity Predictions by Machine Learning Models.- TIRESIA and TISBE, explainable artificial intelligence based web platforms for the transparent assessment of the developmental toxicity of chemicals and drugs.- PFAS-Biomolecule Interactions: Case Study Using Asclepios Nodes and automated Workflows in KNIME for Drug Discovery and Toxicology.