Tutorials

Automatic Generation of New Compound Ideas

Oct 16, 2013

Automatic Generation of New Compound Ideas

Oct 16, 2013

During this example we will consider three compounds from a lead series which we would like to try to evolve into a candidate. The compound has a good profile of ADME properties but insufficient inhibition of the target, the Serotonin transporter. In this example we will use StarDrop’s Nova module to generate new ideas for compounds to improve the potency while maintaining the balance of other properties.

To try this example yourself, download the data files and follow the step-by-step guidelines in this PDF.

Please note that the tutorial explores core features of StarDrop and the Nova and ADME QSAR modules. If you don’t have access to these modules and would like to arrange a free trial license, please email us at info@optibrium.com

You can also watch a video of this tutorial here, others that might interest you can be found in the tutorials section of our video archive.