From Serendipity to Structured-Based & Rational Allosteric Modulation in GPCR Drug Discovery to Achieve Optimised Leads with higher Specificity
Time: 9:00 am
day: Pre-Conference Workshop Day
Details:
Identifying small molecule ligands to modulate the allosteric receptor most responsive to their GPCRs natural ligand is a key area of research in GPCR drug discovery as it could offer improved specificity with reduced side effects. However, the discovery of allosteric sites and modulators has been largely serendipitous. Therefore, identifying and designing rational allosteric modulators has become of an increasing interest amongst biopharma and academic researchers. Leveraging the latest breakthroughs in structural biology, cutting-edge computational tools, state-of-the-art assays and more, join this deep dive workshop to address:
- In the absence of chemical structures, how to design a work follow that de-risks allosteric modulation of GPCRs as an approach and how to achieve rational and selective strategies for different targets and diseases
- What insight can we learn from molecular dynamic simulations on cryoEM structures to enable rational allosteric modulation of GPCRs
- How to leverage structural predictions with molecular dynamics to better confer the cooperativity of receptors and candidates to de-risk the process as a desired MOA for GPCRs drug discovery
- How to rationally implement pharmacology data and cryoEM structures to come up with biased allosteric modulators at receptor-lipid interface with improved specificity
- How to use pharmacology, molecular dynamics simulations and computational tools such as cheminformatics approaches to predict novel allosteric binders
