Bitter and sweet molecules and receptors: integrating modeling and experiment
Thu-L3-001
Presented by: Masha Niv
Ligands of taste GPCRs are numerous, chemically diverse and often have multiple biotargets. Extraoral expression of taste receptors suggests that yet unknown, endogenous ligands and modulators may be essential for their physiological roles. We integrate machine learning and modeling with experimental testing to obtain a deeper understanding of the bitter and sweet chemical space and its biological implications.
I will present the BitterMatch approach that matches molecules to bitter taste receptors, predictions for large chemical datasets, and future extensions of the algorithm. I will next introduce an iterative data-driven approach that lead us towards discovery of several T2R14 antagonists, and propose receptor features involved in agonists and antagonists recognition.
While bitter taste recognition is achieved by multiple T2R subtypes, typically via their orthosteric binding sites, the versatility of T1R2/T1R3 heterodimeric sweet taste receptor is facilitated by multiple binding sites. I will present our recent findings on T1R2 and T1R3 roles in recognition of sweet molecules, including deuterated water.
Finally, I will highlight the advantages of integrating experimental data and computational tools, and the opportunities provided by zooming on the “chemical” in “chemoreception research”.
I will present the BitterMatch approach that matches molecules to bitter taste receptors, predictions for large chemical datasets, and future extensions of the algorithm. I will next introduce an iterative data-driven approach that lead us towards discovery of several T2R14 antagonists, and propose receptor features involved in agonists and antagonists recognition.
While bitter taste recognition is achieved by multiple T2R subtypes, typically via their orthosteric binding sites, the versatility of T1R2/T1R3 heterodimeric sweet taste receptor is facilitated by multiple binding sites. I will present our recent findings on T1R2 and T1R3 roles in recognition of sweet molecules, including deuterated water.
Finally, I will highlight the advantages of integrating experimental data and computational tools, and the opportunities provided by zooming on the “chemical” in “chemoreception research”.