Projects

VirtualToxLab

VirtualToxLab™ — in silico predicition of the toxic potential of drugs and chemicals

The VirtualToxLab is an in silico tool for predicting the toxic potential (endocrine and metabolic disruption, interference with the hERG ion channel) of drugs, chemicals and natural products. It simulates and quantifies their interactions towards a series of proteins known to trigger adverse effects using automated, flexible docking combined with multi-dimensional QSAR (mQSAR). Currently, the VirtualToxLab comprises 16 models for the androgen, aryl hydrocarbon, estrogen α/β, hERG, glucocorticoid, liver X, mineralocorticoid thyroid α/β, and peroxisome proliferator-activated receptor γ as well as for the enzymes CYP450 1A2, 2A13, 2C9, 2D6 and 3A4. In contrast to other approaches in the field, the VirtualToxLab allows to rationalize a prediction at the molecular level by analyzing the binding mode. Access to the VirtualToxLab is available for all science-oriented organizations.

As of today, we have tested over 2,500 different compounds — drugs, chemicals, natural compounds — with respect to their affinity towards the 16 target proteins (AR, AhR, ERα, ERβ, hERG, GR, LXR, MR, PPARγ, TRα, TRβ, CYP1A2, CYP2A13, CYP2C9, CYP2D6, CYP3A4) and estimated their toxic potential. The results are shown here.

The VirtualToxLab contributes to two aspects of the 3R philosophy: First, it allows for an early recognition of potentially harmful substances, thus, replacing stressful animal tests in preclinical research and development as compounds with a significant activity towards any of the database surrogates are not cleared for further studies — including pharmacological and toxicological testing. Second, a widely used database of this kind would reduce the number of otherwise doubly-conducted (toxicity) tests at research laboratories focussed on identical or closely related biomedical targets.

License Fees
(A: Universities and Environmental NPO's; B: Governmental Agencies; C: Industrial Customers)

Option	License Fee (in Euros)	Products/Service
Appetizer	A: 60.00 B: 120.00 C: 300.00	full profile (16 target proteins) for three compounds of choice → More info
Standard	A: 640.00/year B: 1,280.00/year C: 3,200.00/year	VTLBrowser, VTLViewer (3D viewer), VTLBuilder (3D model builder); 800 tokens: full profile (16 target proteins) for 50 compounds or 800 individual tests (single-protein target)
Premium	A: 1,920.00/year B: 3,840.00/year C: 9,600.00/year	VTLBrowser, VTLViewer (3D viewer), VTLBuilder (3D model builder); 1,600 tokens: full profile (16 target proteins) for 100 compounds or 1,600 individual tests (single-protein target). 3D coordinates of all protein–ligand complexes (PDB format)

Unused tokens may be transferred to the next license period. All prices refer to electronic invoicing/shipping.

Documentation: → download (9.0 MB)

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