Our 4th annual workshop took place on June 11, 2021 in virtual space. Based on the feedback from the participants in this keynote event, we organized two follow-up workshops in September providing a more detailed overview of the benchmarking practices and results, and bespoke fitting infrastructure.

1. Benchmarking (Sep 1, 2021)

The first follow-up workshop provided an overview of the methods used for the Season 1 of benchmarking and analysis of results from the private and public sets, and summarized progress on protein-ligand benchmarking. The first half of the workshop included a classical presentation, and the second half was an interactive demo following the prepared jupyter notebook, with some time spent on Q&A and discussions. This workshop was led by Lorenzo D’Amore and the benchmarking team.

All workshop content can be accessed on the platforms listed below:

• Video on Youtube.
• Video and slides on Zenodo. Please cite this entry if you use any presented materials in your work.
• Conda environments and installation instructions for the interactive part of the session is on Github.

2. Bespoke Fitting (Sep 8, 2021)

The second follow-up workshop was dedicated to progress made in Bespoke Fitting infrastructure development. It contains a ~30 minute talk by Josh Horton and an interactive session with a jupyter notebook.

All workshop content can be accessed on the platforms listed below:

• Video on Youtube.
• Video and slides on Zenodo. Please cite this entry if you use any presented materials in your work.
• All materials and installation information for the interactive session of the workshop can be found in this repository.

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