Raw MS Spectra: Building the OpenADMET data engine

CYP Reaction Phenotyping Determination of which CYP enzymes metabolize a drug candidate by testing against individual recombinant CYP enzymes Targets: CYP3A4 and CYP2J2 Scale: 1,221 compounds from a diversity chemical library Data: Well-level observed peak areas and calculated depletion ratios. Measuring depletion requires label-free detection, typically via LC-MS. Standard LC-MS is slow (minutes per sample). To bypass this bottleneck, we leveraged acoustic ejection mass spectrometry using a SCIEX Echo MS+ , which allows for contactless sampling directly from assay plates on the sub-2 second timescale. With this approach, we developed a 2 µL, 1536-well metabolism assay for the Echo-MS at a cost comparable to our CYP inhibition assay.