OpenVirtualToxLab™

The OpenVirtualToxLab is a forum for the calculation and exchange of in silico toxicity data. It has been launched for institutional users with occasional need of the technology and is freely available to non-profit organizations. The Biographics Laboratory 3R may publish selected results — binding modes and affinities, toxic potential — for compounds of general interest generated by a user of the OpenVirtualToxLab technology in scientific journals, its website or present at scientific conferences. The user will be informed beforehand and he/she may request postponing the publication/presentation or, given good reasons, veto it.

Obtaining a licence for the OpenVirtualToxLab

If you wish to obtain an institutional license to access the technology (no personal licenses are available for this option), download the license agreement → here. If you agree with its content, download the application form → here, complete it and have it signed by an authorized officer. Return both documents as attachments to a single E-Mail to admin@biograf.ch. Please understand that we cannot accept applications sent from anonymous E-Mail addresses (such as hotmail, yahoo or gmail).

You will then be provided with the OpenVirtualToxLab interface and a personal password to access the technology. The interface runs on Macintosh, Linux and Windows operating systems and includes a 3D model builder and a 3D viewer. With those pieces of software you can readily generate the 3D structure of any compound of interest and submit it to the OpenVirtualToxLab. After due time (10–40 cpu hours, depending on size and flexibility of your compound), the OpenVirtualToxLab returns the computed toxic potential (a toxicity alert) and the affinity profile towards up to 16 target proteins (cf. example below). The built-in 3D viewer allows you to analyze the binding mode(s) in real-time 3D and atomic resolution. Of course, with the OpenVirtualToxLab interface you can analyze individual results on-line as they emerge. The documentation to the VirtualToxLab can be downloaded → here.

Example: Results for Bisphenol A:

Structure

Toxic potential
0.463 (on a 0.0–1.0 scale)

Affinity Profile

Target Protein
 		 Affinity in silico
 
Androgen receptor 18 µM
Aryl hydrocarbon receptor not binding
Cytochrome P450 1A2 26 µM
Cytochrome P450 2C9 36 µM
Cytochrome P450 2D6 110 µM
Cytochrome P450 3A4 not binding
Estrogen receptor α 900 nM
Estrogen receptor β 60 nM
Glucocorticoid receptor 610 nM
hERG 6.6 µM
Liver-X receptor not binding
Mineralocorticoid receptor not binding
PPARγ receptor not binding
Progesterone receptor not binding
Thyroid receptor α not binding
Thyroid receptor β not binding

Binding mode

Details of Bisphenol-A binding to the Estrogen receptor α (click on image to enlarge)