2 months ago
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A new digital library based at UC San Diego aims to massively increase the number of drugs that can be easily detected in samples collected from patients, potentially allowing doctors and researchers to delve more deeply not just into what individuals may have taken or have been exposed to, but also into how those substances interact with each other in the body.
A paper published online Tuesday in the scientific journal Nature Communications describes the creation of the Global Natural Product Social Molecular Networking Drug Library, which allows broad analysis of drugs in patients’ systems by testing samples that range from breast milk to blood.
Researchers collaborated with myriad organizations to pull together detailed data on 4,723 unique drugs, including information on nearly 100,000 elements they break down into. This work includes “fingerprints” for each molecule, which scientists often call “spectra,” a specific value produced when compounds are subjected to mass spectrometry, a common analytical tool that determines chemical composition.
Mass spectrometers can estimate all constituent chemicals in a sample, providing not just which molecules are present but also how much of the total volume each element contributes.
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