VirtualToxLab: Exploring the Toxic Potential of Rejuvenating Substances Found in Traditional Medicines.
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.
Molecular Modeling, Department of Pharmaceutical Sciences, University of Basel, Klingelbergstrasse 50, 4056, Basel, Switzerland. martin.smiesko@unibas.ch.
Martin
M
Smieško
Molecular Modeling, Department of Pharmaceutical Sciences, University of Basel, Klingelbergstrasse 50, 4056, Basel, Switzerland.
Angelo
A
Vedani
D003198:Computer Simulation; D008519:Medicine, Traditional; D008958:Models, Molecular; D062105:Molecular Docking Simulation / Q000379:methods; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries / Q000737:chemistry / Q000633:toxicity*; D018675:Toxicity Tests / Q000379:methods*
D054852:Small Molecule Libraries
Binding affinity; Binding mode; Molecular docking; Pharmacokinetic properties; Protein-mediated toxicity; Scoring; Toxicity prediction