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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Predictions on web app, phase 1. #337

Closed primaryodors closed 11 months ago

primaryodors commented 11 months ago

For receptors that have predictions, a new column appears on the receptor page. It gives a relative prediction score indicating how strong an agonist (positive value) or inverse agonist/antagonist (negative value) the docker thinks each ligand is for the receptor. The value is linked to a page that shows the active-state prediction model (if predicted to be a positive agonist) or the inactive-state dock (if predicted to be a negative agonist) in the 3D viewer.

Since predictions are still exhibiting low accuracy, a note appears on the page that predictions are in beta, and that the user is invited to contribute pull requests to the repository.

primaryodors commented 11 months ago

No change to docking code.