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Assembling data sets for training ML bioactivity models

Molecular Design

If this seems a bit extreme it’s worth pointing out that to accurately measure an IC 50 value of 10 μM requires that the compound be soluble, while neither aggregating nor interfering with assay read-out, at a concentration of 100 μM.

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Variability in biological activity measurements reported in the drug discovery literature

Molecular Design

In the Compatibility Issues section the authors state: Looking beyond laboratory-to-laboratory variability of assays that are nominally the same, there are numerous reasons why literature results for different assays measured against the same “target” may not be comparable.