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Open Source Antibiotics Docking and Scoring

 

There is an interesting thread on the Open Source Antibiotics GitHub repository.

Jan Jensen is looking at docking and scoring molecules into Mur Ligase C (MurC). In preparation for looking at a genetic algorithm to score docked poses they have docked 260K ligands using Glide. All details are in a Google CoLab Notebook. https://github.com/opensourceantibiotics/murligase/issues/46

As with all the work on OSA everything is in the public domain.

If you want an opportunity to test out your docking algorithm, scoring function or binding affinity prediction tool this looks like a great opportunity.

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