Fig. 4: The AS–MS screening workflow.
From: Protein–ligand data at scale to support machine learning
From left to right: protein affinity purification by pooling 500 compounds in each affinity-selection mass spectrometry (AS–MS) sample; liquid chromatography–mass spectrometry (LC–MS) analysis of AS–MS samples; automatic data processing to identify hits; validation of hits using orthogonal biophysical methods (for example, surface plasmon resonance); and uploading AS–MS data to the Artificial Intelligence-Ready CHEmiCal Knowledge base (AIRCHECK) database, which is freely accessible to the whole community.
