We Need Better Benchmarks for Machine Learning in Drug Discovery
Practical Cheminformatics
AUGUST 3, 2023
Of the 404 molecules labeled as CA, 68 are azo dyes widely known to be cytotoxic and generate assay interference. I wrote more about the problems with this dataset in a Practical Cheminformatics post in 2018. Initially, I would recommend aqueous solubility, membrane permeability, in vitro metabolic stability, and biochemical assays.
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