William Gerwick
University of California-San Diego, CA·Chemistry
Many medicines come from natural products, small molecules made by plants, bacteria and marine organisms. Finding new ones means sorting through complex chemical mixtures and working out the exact structure of each molecule.
- Fields
Chemistry
Pharmacology
Computer Science
- Topics
natural products
drug discovery
chronic pain
- Grants
- 2 known grants, through Aug 2029
What they work on
- Screen natural product libraries from Jordan, UC San Diego and the NIH-DTP Repository for compounds that inhibit cathepsin L, the enzyme that makes the pain-driving molecule dynorphin.
- Enrich for compounds that can cross the blood-brain barrier using the PAMPA-BBB permeability assay, and profile active fractions with LC-MS/MS metabolomics.
- Purify promising, novel, small cathepsin L inhibitors by HPLC and solve their structures using the AI-based tools SMART and DeepSAT.
- Develop machine learning and AI tools that predict molecular structures and biological properties from NMR data more precisely, including better analysis of mixtures.
- Integrate MS- and NMR-based analyses to distinguish closely related molecules, and maintain public online access to tools such as GNPS.
More about the research
This research combines natural product drug discovery with computational tools, increasingly based on artificial intelligence, that identify molecules from instrument data. One project hunts for natural compounds that could treat chronic pain without addiction. The other builds widely used software for identifying molecules.
Why it matters
Natural compounds that block cathepsin L and reach the brain and spinal cord could become starting points for chronic pain treatments that carry no risk of addiction. This could help address the US opioid crisis and serve patients in Jordan, where opioid pain drugs are tightly restricted. Freely available tools for identifying molecules from MS and NMR data help chemists and biologists worldwide find new drug leads and study small-molecule interactions.
Known grants
From NIH and NSF research grants. Labs often have other funding we can't see.
Closest labs
Daniel Petras
University of California-Riverside, CA·Microbiology & Immunology
Identify hypoxia-sensitive microorganisms and oxygenase-dependent metabolic pathways by exposing marine microbial cultures to controlled oxygen levels and measuring gene transcription.
Matthew O'Reilly
Villanova University, PA·Chemistry·Early-career
Design arrays of cyclization reagents and screen many reaction conditions in parallel, using liquid chromatography-mass spectrometry for rapid analysis, to find reliable ways to close strained cyclic tetrapeptides.
Qibin Zhang
University of North Carolina at Greensboro, NC·Chemistry
Extend OzNOxESI, an ion reaction inside a mass spectrometer that reveals double-bond positions, from phospholipids to all lipid classes, especially glycerolipids and sphingolipids.
The school
University of California-San Diego: 84 labs on PI Pages, $1.9B a year on research, 637 research doctorates a year.
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