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In Silico Methods for Toxicity Prediction
2012The principles and uses of (Q)SAR models and expert systems for predicting toxicity and the biotransformation of foreign chemicals (xenobiotics) are described and illustrated for some key toxicity endpoints, with examples from the published literature.
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In Silico Prediction of hERG Inhibition
Future Medicinal Chemistry, 2015The voltage-gated potassium channel encoded by hERG carries a delayed rectifying potassium current (IKr) underlying repolarization of the cardiac action potential. Pharmacological blockade of the hERG channel results in slowed repolarization and therefore prolongation of action potential duration and an increase in the QT interval as measured on an ...
Yankang, Jing +4 more
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In Silico Target Prediction for Small Molecules
2018Drugs modulate disease states through their actions on targets in the body. Determining these targets aids the focused development of new treatments, and helps to better characterize those already employed. One means of accomplishing this is through the deployment of in silico methodologies, harnessing computational analytical and predictive power to ...
Ryan Byrne, Gisbert Schneider
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In Silico Approaches in Predictive Genetic Toxicology
2019Genetic toxicology testing is a weight-of-evidence approach to identify and characterize chemical substances that can cause genetic modifications in somatic and/or germ cells. Prediction of genetic toxicology using computational tools is gaining more attention and preferred by regulatory authorities as an alternate safety assessment for in vivo or in ...
Meetali, Sinha +2 more
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In SilicoPhysicochemical Parameter Predictions
Molecular Pharmaceutics, 2013Drug discovery is a complex process with the aim of discovering efficacious molecules where their potency and selectivity are balanced against ADMET properties to set the appropriate dose and dosing interval. The link between physicochemical properties and molecular structure are well established.
Mark C, Wenlock, Patrick, Barton
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In Silico Prediction of Post-translational Modifications
2011Methods for predicting protein post-translational modifications have been developed extensively. In this chapter, we review major post-translational modification prediction strategies, with a particular focus on statistical and machine learning approaches.
Chunmei, Liu, Hui, Li
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In silico methods to predict drug toxicity
Current Opinion in Pharmacology, 2013This review describes in silico methods to characterize the toxicity of pharmaceuticals, including tools which predict toxicity endpoints such as genotoxicity or organ-specific models, tools addressing ADME processes, and methods focusing on protein-ligand docking binding. These in silico tools are rapidly evolving.
Alessandra, Roncaglioni +3 more
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An overview of in silico protein function prediction
Archives of Microbiology, 2010As the protein databases continue to expand at an exponential rate, fed by daily uploads from multiple large scale genomic and metagenomic projects, the problem of assigning a function to each new protein has become the focus of significant research interest in recent times.
Roy D, Sleator, Paul, Walsh
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Predicting Drug Metabolism Induction In Silico
Current Topics in Medicinal Chemistry, 2006The inducibility of drug-metabolizing enzymes and transporters by numerous xenobiotics has become a vital issue to be considered in the drug development process. Activation of so-called orphan nuclear receptors has been identified to result in increased expression of these detoxifying systems and consequently altered drug levels in the human body.
Daniela, Schuster +2 more
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Towards in silico prediction of immunogenic epitopes
Trends in Immunology, 2003As torrents of new data now emerge from microbial genomics, bioinformatic prediction of immunogenic epitopes remains challenging but vital. In silico methods often produce paradoxically inconsistent results: good prediction rates on certain test sets but not others.
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