Remove Definition Remove Pharmaceuticals Remove Screening Hits
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We Need Better Benchmarks for Machine Learning in Drug Discovery

Practical Cheminformatics

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.

Drugs 84
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A PAINful itch

Molecular Design

An 'unofficial' definition for the term PAINS has actually been published and I think that it's pretty good: "PAINS, or pan-assay interference compounds, are compounds that have been observed to show activity in multiple types of assays by interfering with the assay readout rather than through specific compound/target interactions."