DOCKSTRING: easy molecular docking yields better benchmarks for ligand design

Read the paper

Summary

Benchmark to measure performance of machine learning algorithms for small molecules.

My contribution

I implemented most of the algorithms whose scores on the benchmark we reported.

Thoughts

(as of 2023-11-24)

Although docking scores are not a great proxy for real assay data, I think this benchmark is a huge improvement over many common benchmarks and is currently underused by the community!