Using AI to design better drugs by understanding how they interact with targets
From atoms to mechanisms - Artificial Intelligence augmented molecular simulations for mechanistic ligand design
['FUNDING_OTHER'] · UNIV OF MARYLAND, COLLEGE PARK · NIH-11167992
This study is looking at how we can use artificial intelligence to create better medications by understanding how drugs interact with their targets in the body, which could lead to new and more effective treatments for patients.
Quick facts
| Phase | ['FUNDING_OTHER'] |
|---|---|
| Study type | Nih_funding |
| Sex | All |
| Sponsor | UNIV OF MARYLAND, COLLEGE PARK (nih funded) |
| Locations | 1 site (COLLEGE PARK, UNITED STATES) |
| Trial ID | NIH-11167992 on ClinicalTrials.gov |
What this research studies
This research focuses on improving drug design by utilizing artificial intelligence to better understand the dynamic interactions between drugs and their biological targets. By developing advanced computational methods that account for the changing nature of drug targets, the research aims to create more effective inhibitors for diseases. The approach combines molecular dynamics simulations with AI to explore complex mechanisms involved in drug binding and conformational changes, potentially leading to breakthroughs in drug discovery. Patients may benefit from new and more effective medications designed through this innovative methodology.
Who could benefit from this research
Good fit: Ideal candidates for this research are individuals with conditions that could benefit from new drug therapies targeting tyrosine kinases or similar pathways.
Not a fit: Patients who are not affected by diseases related to tyrosine kinases or those who do not require new drug therapies may not benefit from this research.
Why it matters
Potential benefit: If successful, this research could lead to the development of more effective and targeted medications for various diseases.
How similar studies have performed: Other research has shown promise in using AI and advanced computational methods for drug design, indicating a potential for success in this novel 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.