For molecules such as the gamma- and delta-lactones, ionones, alcohols, aldehydes, etc. that have multiple stereoisomers and usually exist as racemates, it is important to include all olfactory-active isomers during docking, as receptors may be more responsive to some isomers than to others. This PR establishes a means of listing out all relevant isomers of each odorant, as well as including them in a dock. The output of the primarydock executable identifies which isomer occurs in which pose, so that the binding energies of the isomers can be compared for that protein model.
Isomers for many compounds have also been input into data/odorant.json and the goal is to provide such data for every odorant or nearly every odorant that is not already listed as a single isomer, before finalizing this PR.
primaryodors
commented
8 months ago
For molecules such as the gamma- and delta-lactones, ionones, alcohols, aldehydes, etc. that have multiple stereoisomers and usually exist as racemates, it is important to include all olfactory-active isomers during docking, as receptors may be more responsive to some isomers than to others. This PR establishes a means of listing out all relevant isomers of each odorant, as well as including them in a dock. The output of the
primarydockexecutable identifies which isomer occurs in which pose, so that the binding energies of the isomers can be compared for that protein model.Isomers for many compounds have also been input into
data/odorant.jsonand the goal is to provide such data for every odorant or nearly every odorant that is not already listed as a single isomer, before finalizing this PR.