Earlier this year, a paper was published describing the use of machine learning (ML) to predict the activation of a human GPCR in response to ligands, based on computation of ligand binding in docking models. The authors claim up to 90% success rate. All of the human olfactory receptors are GPCRs, and computational prediction of […]
Read MoreThree receptors for allyl phenylacetate have been experimentally identified: OR1A1, OR2W1, and OR51L1. Correlation coefficients have made it possible to tentatively assign perceptual notes to these three ORs: herbal for 1A1, fresh/powdery for 2W1, and creamy for 51L1. Allyl phenylacetate itself has a honey type aroma, so it seems plausible that the honey note may […]
Read MoreSome 142 human olfactory receptors have been de-orphaned to known odorant ligands. Of these receptors, a few are highly specific in the types of odorants they respond to, while a few others are broadly tuned generalists, and the remainder fall somewhere in between these extremes. This is true not only in relation to the molecular […]
Read MoreThe challenge of writing good molecular docking code has proven immense. Through almost 5 years, each generation of code grew into a huge monster, difficult to maintain, and slow to generate results. This, compounded with the inability to devote suficient time to the endeavor due to unrelated obligations, made the task daunting. It was estimated […]
Read More