Chemoinformatics

Chemical library design

This service may includes medicinal chemistry coupled with chemoinformatics. First, we determine with you the objectives of the library: criteria can be diverse. They may be based on physico-chemical, biochemical properties or others. It will also depends on the stage of project. For example, you want to have a library for your future screening campaign without a priori focus on a particular target, then a chemically diverse library is the most relevant. We will select compounds based on the diversity of their chemical structure: this increases the probability to have hits compared to a chemically focused library.

When hits are identified, one may want to explore the SAR, therefore selecting compounds based on their structural similarity with the hits are more suitable in that case.

We may use virtual screening approach to select molecules targeting a specific enzyme, receptor or transporter…

Finally, thanks to our GPDB, selections can be performed based on other criteria such as molecules from edible plants, molecules belonging to a particular phytochemical family,…

The final products may be delivered in different format – to be defined with the customer –: powder, formated in microplates etc.