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choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Add "Retrospective" tab to dashboard #108

Open jchodera opened 3 years ago

jchodera commented 3 years ago

We should add a new "Retrospective" tab to the dashboard where we compare the predicted affinities for those compounds with experimental pIC50s available.

Because we use experimental pIC50s in the second pass in the DiffNet solution, we should plot either

  1. the relative free energies between pairs of compounds with experimental data available, and the predicted transformation free energies between them (if available)
  2. the relative free energies between pairs of compounds with experimental data available, and the predicted free energy differences from the first pass of the DiffNet solution (which does not use experimental data)