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VirtualToxLab: Exploring the Toxic Potential of Rejuvenating Substances Found in Traditional Medicines

Smieško, Martin and Vedani, Angelo. (2016) VirtualToxLab: Exploring the Toxic Potential of Rejuvenating Substances Found in Traditional Medicines. Methods in Molecular Biology, 1425. pp. 121-137.

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Official URL: http://edoc.unibas.ch/52524/

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Abstract

Docking and quantifying the binding of small molecules to the 3D structure of a macromolecular bioregulator by computational techniques is a typical task in R&D aimed at the design and optimization of medically or otherwise active compounds. Much less known is the fact that these methods can be successfully applied for the purpose of toxicity prediction-for example, detecting a compound's potential binding to so-called "off-targets" already at the preclinical stage. In this chapter, we provide an overview of such a computational approach, discuss its strengths and weaknesses, and include a case study-focused on natural compounds present in traditional medicines.
Faculties and Departments:05 Faculty of Science > Departement Pharmazeutische Wissenschaften > Pharmazie > Molekulare Pharmazie (Ernst)
UniBasel Contributors:Smiesko, Martin
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:Humana Press
ISSN:1064-3745
e-ISSN:1940-6029
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:26 Oct 2017 14:52
Deposited On:26 Oct 2017 14:52

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