Automation and validation of an NMR spectroscopy-based drug discovery assay

The trillion-dollar drug development industry depends on high-quality data to guide decision making processes. Many drug candidates work by targeting specific biological sites within disease-causing cells, often entering via passive diffusion through the cell membrane(s). We have previously developed a solution-state ¹H NMR spectroscopy assay that calculates comparative membrane adhesion and permeation factors for a drug candidate, aiding the design of effective, selective drugs that demonstrate minimal off-target (side) effects. However, the uptake of this assay into standardized drug development processes is limited because of the lengthy specialist manual workflows required to process the raw spectral data. Herein, we automate and validate the analysis of this assay, outputting high-quality data to remove this limitation, improving data accessibility, increasing assay throughput, experimental reproducibility, and interoperability with other workflows.