Advanced methods to predict how tightly drugs stick to targets
Official title: Advancing Free Energy Methods for Drug Design
Funded at Tufts University Medford · NIH-11401228 · Data updated 2026-11-12
Researchers are developing new computer-based methods to predict how strongly potential drugs will bind to their targets, to speed up drug design for patients.
Quick facts
| Grant type | NIH-funded research |
|---|---|
| Study type | NIH-funded research |
| Funding institution | Tufts University Medford NIH-funded |
| Lab location | 1 site (Boston, UNITED STATES) |
| Project start | September 1, 2025 |
| Project end | June 30, 2030 |
| Funding year | 2026 |
| Award (this year) | $422,958 |
| NIH project number | 5R35GM159878-02 |
| Project ID | NIH-11401228 on NIH RePORTER |
Who could benefit from this research
✓Could help
Ideal candidates include researchers and clinicians involved in early-stage drug discovery who need reliable binding predictions for candidate compounds.
✕Less likely to help
Patients not currently seeking experimental drugs or not involved in drug discovery programs may not directly benefit.
What this research studies
This project combines molecular simulations with machine learning to create open-source tools that help scientists design better drugs. The team will implement these methods into software with clear tutorials so researchers and industry can use them for real-world drug discovery. They aim to push beyond current relative binding methods by developing absolute binding free energy calculations, enabling exploration of more diverse chemical compounds. Over five years, the work will advance computational approaches to predict binding strength, supporting faster and more reliable drug development. Results will be shared openly to accelerate progress across the field.
Why it matters
Potential benefit: If successful, patients could benefit from faster development of more effective and safer medicines.
How similar studies have gone: Previous RBFE methods have shown value, but this project aims to extend to absolute binding free energies for broader chemical spaces, which is more novel.
Where this research is happening
-
Tufts University Medford
Boston, United States Active
Researchers
- Principal investigator: Ding, Xinqiang — Tufts University Medford
- Study coordinator: Ding, Xinqiang
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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.