We Need Better Benchmarks for Machine Learning in Drug Discovery
Practical Cheminformatics
AUGUST 3, 2023
Most pharmaceutical compounds tend to have solubilities somewhere between 1 and 500 µM. 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. Many have suggested that pharmaceutical companies should open more of their data to the community.
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