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. Clintox – This dataset consists of 1483 SMILES strings and two binary labels indicating whether a molecule is an FDA-approved drug and whether a toxicity outcome has been reported.
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