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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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Target-directed cancer: protein-ligand interactions  

Drug Target Review

We often screen using a biochemical assay, but we can conduct cell-based screening as well. For fragment screening, we can screen with biophysical methods, such as thermal shift assays or, you may have heard about Surface Plasmon Resonance (SPR) which is a very sensitive biophysical technique used for fragment screening.

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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.