Introducing a new way to identify potential off-targets and generate new drug design ideas

Drug designers are continually asked to quickly produce new synthesizable compound ideas making sense for the 3D-binding site. Looking at what already binds to the therapeutic target or similar binding sites can be a considerable source of inspiration.To help speed up the ideation process, Discngine has developed a new method called "sub-pocket search" included in our collaborative platform for structural knowledge management called: 3decision®.In this work, we will focus on the back-pockets of the Abelson tyrosine kinase 1 (ABL1) using 3decision to immerse ourselves in a ligand-optimization phase of a project.The sub-pocket search is a method to quickly retrieve other structures that contain a similar cavity to the one under investigation.During this presentation, we will use the sub-pocket search for two purposes:

• identify potential off-targets to minimize risks and/or to look for new therapeutic opportunities
• find a chemical matter that fits in a similar environment in other structures in order to help the process of new drug design ideas generation.