Next-generation free-energy methods and quantum/ML models to speed drug discovery
Official title: Next-generation alchemical free energy methods and quantum/machine-learning models for drug discovery
Funded at Rutgers, the State Univ of N.j. · NIH-11396533 · Data updated 2026-11-12
Aims to dramatically improve how we predict which drug candidates will best bind to targets, using advanced computer methods to help researchers find safer, more effective medicines.
Quick facts
| Grant type | R01 grant |
|---|---|
| Study type | NIH-funded research |
| Funding institution | Rutgers, the State Univ of N.j. NIH-funded |
| Lab location | 1 site (Piscataway, United States) |
| Project start | August 1, 2015 |
| Project end | August 31, 2027 |
| Funding year | 2026 |
| Award (this year) | $325,881 |
| NIH project number | 5R01GM107485-12 |
| Project ID | NIH-11396533 on NIH RePORTER |
Who could benefit from this research
✓Could help
Not applicable to patients directly, but the research aims to improve drug discovery that could benefit future patients by speeding safe medications to clinical testing.
✕Less likely to help
No direct patient involvement in this grant.
What this research studies
This project develops new alchemical free energy techniques and quantum/machine-learning models to predict ligand-protein binding with higher precision. It integrates these methods into the GPU-accelerated AMBER software used by researchers worldwide, enabling faster and more reliable in silico screening. The work combines physics-based simulations with data-driven potentials to improve accuracy across diverse compounds, with validation to ensure robust performance.
Why it matters
Potential benefit: If successful, this could accelerate the identification of promising drug candidates and reduce the time and cost of early-stage drug development.
How similar studies have gone: Previous efforts in free energy methods and ML-enhanced potentials show promise, with ongoing work expanding accuracy and applicability.
Where this research is happening
-
Rutgers, the State Univ of N.j.
Piscataway, United States Active
Researchers
- Principal investigator: York, Darrin M — Rutgers, the State Univ of N.j.
- Study coordinator: York, Darrin M
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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.