We Need Better Benchmarks for Machine Learning in Drug Discovery
Practical Cheminformatics
AUGUST 3, 2023
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. Initially, I would recommend aqueous solubility, membrane permeability, in vitro metabolic stability, and biochemical assays. 200nM is an odd choice for an activity cutoff.
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