ML Mapping from GPCR Conformations to Multidimensional Pharmacology
Time: 2:15 pm
day: Pre-Conference Focus Day
Details:
- Our patent-pending ML methods analyze molecular simulations to identify GPCR intracellular pocket conformations and predict signaling efficacy along multiple pathways
- Analysis of ML models pinpoints structural mechanisms of pathway-specific GPCR activation
- Associated orthosteric and allosteric binding site conformations are useful for virtual screening and lead optimization of biased (or unbiased) agonists and antagonists
