primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Aldehyde flip. #331

Closed primaryodors closed 11 months ago

primaryodors commented 11 months ago

Aromatic aldehydes can freely rotate their CHO group, but only by 180 degrees.

It is hoped that this fix will correct the prediction for ethyl vanillin's inverse agonism of OR1A1, by facilitating a hydrogen bond to Tyr178.

primaryodors commented 11 months ago

All tests successful.