Upload of GOLD top ranked poses of Noncovalent Designs

We’ve docked all the submitted designs as of the 27th April into an Ensemble of 6 proteins using GOLD score, primarily as an aid for those wishing to view a docking for any given design and save on repetition of effort when thinking about prioritisation.

Only the top ranked pose has been included in the list. Dockings have been carried out using GoldScore into an ensemble of 6 proteins selected by clustering of global similarity based on backbone RMSD.

Caveat Emptor: the designer of a given ligand may have a different view on how their design will bind to the protein, and poses can be changed by different program settings, protonation states etc.

We wont upload all the poses into Fragalysis, we will upload a small filtered subset there, but the full set of poses can be downloaded from here in SDF format if anyone wishes to use them (for example, if you wish to perform some analysis yourself.)

The folder contains an SD file with many tags (explained in the first blank molecule) and a zip file containing the associated protein structures for a given docking.

@matteoferla has made an interactive view of the results on Michelanglo here:

Thanks @matteoferla - looks nice

The poses are the top ranked pose from the GOLD docking, unconstrained - I note the inspirational fragments for each docking are also included in the visualisations, which is useful in judging the pose.