We Need Better Benchmarks for Machine Learning in Drug Discovery
Practical Cheminformatics
AUGUST 3, 2023
Recent blog posts from Greg Landrum examined the impact of combining IC50 and Ki data from different assays. It is quite a bit more potent than the values one finds with screening hits, which typically have IC50s in the single to double-digit µM range. 200nM is an odd choice for an activity cutoff. I have a few ideas.
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