A high percentage of pharmaceutical targets are ‘undruggable’ by small molecules. To address this issue, researchers have recently turned to Proteolysis Targeting Chimeras (PROTACs®). PROTACs are bifunctional molecules that aim to mark a protein of interest for protein degradation, wherein a target-binding ligand and a ligase-binding ligand are connected via a linker. This system allows the target protein to be tagged for protein degradation by a proteosome complex. However, the design of PROTACs can be quite challenging, including the search for novel linkers, the optimization of linker properties, and the prediction of how the PROTAC will bind to the protein complex.
In this webinar, we will explore PROTACs and demonstrate how software solutions Spark™ and Flare™ can help overcome some of these challenges and streamline the design of PROTACs and PROTAC linkers. By attending the webinar, you will learn how to:
- Modify your existing linkers with Spark’s scaffold hopping experiment and Flare’s Hit Expander module
- Find novel linkers with Spark’s ligand joining experiment
- Create custom Spark linker libraries with Flare
- Synthesize your PROTAC complexes with Flare’s Library Enumeration feature
- Dock your PROTACs to binary protein complexes and assess their fit to the protein binding sites
- Use Flare’s unique Electrostatic Complementarity™ feature to visually and numerically assess the complementarity of PROTACs to the binding sites in the protein complex
About the presenter
Jessica Plescia completed her PhD in Medicinal/Organic Chemistry at McGill University in Montreal, Canada. She then worked for two years at the contract research organization Nuchem Sciences and the global life sciences venture adMare Bioinnovations as a Research Scientist. Jessica has experience in medicinal chemistry research of anti-cancer and anti-Alzheimer’s therapeutics, as well as in computer-aided drug design, including virtual screening, QSAR, and in silico synthesis. As an Application Scientist at Cresset, Jessica’s responsibilities include training and supporting customers, enabling them to achieve their scientific goals using Cresset’s ligand-based and structure-based software solutions.
Register here – Streamlining the design of PROTACs® and PROTAC linkers (cresset-group.com)
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