We show that our Integrated Drug Discovery Platform accelerates drug design, completing hit discovery to lead optimization in less than 10 months in this work.

We identified a certain lipid-based protein target of interest implicated in various disease states including cancer and inflammation. In less than 10 months, we developed and deployed our primary and secondary biochemical and biophysical screening assays and carried out in silico screening of multiple commercial compound libraries to identify and confirm various virtual hits. We furthermore executed an iterative structure-activity relationship (SAR) program utilizing computer-aided drug design (CADD) and synthetic and medicinal chemistry to produce over 100 novel compounds targeting the lipid-based biological target. In addition to our activity-based primary screen, we used multiple biophysical methods, including thermal shift assay (TSA), surface plasmon resonance (SPR) with Biacore™ T200, and X-ray crystallography techniques.

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To cite this poster: Muzzarelli, K.M., Assar, Z., Abdel-Haq, R., et al. Discovery of novel heterocycle inhibitors: Hit to lead compound in <10 months. Poster presented at: 18^th Annual Drug Discovery Chemistry Conference; April 10-13, 2023.