Identifying novel hits across multiple chemotypes using virtual screening

Objective

A clinical-stage biotech company engaged Cresset Discovery with the aim to uncover novel inhibitors in one of its programs.

Method

Cresset Discovery consultants reviewed currently available in-house and literature data, assessed protein and protein-ligand information, and evaluated potential druggable pocket cavities. A representative compound was agreed upon for use in a ligand-centric virtual screen. Leveraging Cresset’s Blaze™ screening library of more than 23 million commercially-available compounds, and extensive expertise in filtering, clustering and triaging, several hundred compounds were selected for procurement and testing. Of these, several dozen hits were identified across different chemotypes. One of these chemotypes yielded hits almost twice as potent as the original query molecule.

Result

The collaboration with Cresset Discovery successfully yielded a unique IP position in a relatively crowded therapeutic space.