AI-powered molecular simulations to help design better drugs
From atoms to mechanisms - Artificial Intelligence augmented molecular simulations for mechanistic ligand design
The team combines artificial intelligence with detailed computer simulations to design smarter molecules that target disease-related proteins like tyrosine kinases.
Quick facts
| Grant type | NIH-funded research |
|---|---|
| Study type | NIH-funded research |
| Funding institution | Univ of Maryland, College Park NIH-funded |
| Lab location | 1 site (College Park, United States) |
| Project ID | NIH-11170586 on NIH RePORTER |
What this research studies
Researchers use advanced molecular dynamics simulations that model how proteins move and change shape over time, rather than treating them as static targets. They integrate AI tools to find rare molecular events such as how a drug leaves a protein and to learn mechanistic patterns that guide design. The program focuses on creating inhibitors for tyrosine kinases and on modeling riboswitches, aiming to automate and scale up mechanism-aware drug design. Work is computational and algorithmic, building on ideas from neural information processing and natural language processing adapted for molecular sampling.
Who could benefit from this research
Good fit: People with diseases currently treated by tyrosine kinase inhibitors (for example some cancers) could be future candidates for medicines developed using these methods.
Not a fit: Patients needing immediate treatment or those with conditions unrelated to the proteins studied are unlikely to see direct benefits from this grant right now.
Why it matters
Potential benefit: If successful, this approach could speed discovery of more effective and selective drugs with fewer side effects for conditions driven by the targeted proteins.
How similar studies have performed: Traditional computational drug design and AI have produced useful leads before, but combining AI with dynamic molecular simulations for mechanism-aware ligand design is a newer and less-tested approach.
Where this research is happening
College Park, United States
- Univ of Maryland, College Park — College Park, United States (Active)
Researchers
- Principal investigator: Tiwary, Pratyush — Univ of Maryland, College Park
- Study coordinator: Tiwary, Pratyush
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 below.