Water-aware computer drug design for COVID-19 and opioid-related pain
Official title: Solvation directed drug design: from molecular physics to lead optimization
Funded at Herbert H. Lehman College · NIH-11317149 · Data updated 2026-11-12
This project uses computer models of water around key proteins to speed the discovery of new drug starting points for COVID-19 and mu-opioid receptor–related pain.
Quick facts
| Grant type | NIH-funded research |
|---|---|
| Study type | NIH-funded research |
| Funding institution | Herbert H. Lehman College NIH-funded |
| Lab location | 1 site (New York, United States) |
| Project start | July 15, 2022 |
| Project end | April 30, 2027 |
| Funding year | 2026 |
| Award (this year) | $379,795 |
| NIH project number | 5R35GM144089-05 |
| Project ID | NIH-11317149 on NIH RePORTER |
Who could benefit from this research
✓Could help
People with COVID-19 or patients with opioid-responsive pain could be future candidates if compounds progress to clinical testing, but this award does not recruit patients now.
✕Less likely to help
Patients with conditions unrelated to SARS-CoV-2 or the mu-opioid receptor are unlikely to see any direct benefit from this computational work.
What this research studies
Researchers will map how water molecules behave in the pockets of protein targets and use those water maps to guide virtual screening of purchasable compounds. They will combine water-based pharmacophores with fast shape-matching methods to find promising lead molecules much faster than standard docking. The tools will be applied specifically to the SARS-CoV-2 main protease and the mu-opioid receptor to generate candidate compounds for follow-up testing. The effort focuses on creating computational toolkits that medicinal chemists can use to prioritize molecules for lab testing and optimization.
Why it matters
Potential benefit: If successful, this could speed up discovery of lead compounds that might become new treatments for COVID-19 and opioid-responsive pain.
How similar studies have gone: Structure-based and virtual-screening approaches have produced drug candidates before, and early evidence suggests adding detailed water maps can improve hit identification though this specific combination is relatively new.
Where this research is happening
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Herbert H. Lehman College
New York, United States Active
Researchers
- Principal investigator: Kurtzman, Thomas Philip — Herbert H. Lehman College
- Study coordinator: Kurtzman, Thomas Philip
About this research
- This is an active NIH-funded research project — typically early-stage science, not a clinical trial accepting patient enrollment.
- Some NIH-funded labs run parallel clinical studies or seek volunteers for related work. To check, contact the principal investigator or institution listed above.
- For full project details, budget, and progress reports, visit the official NIH RePORTER page.