Improving cancer treatment by predicting how drugs interact with multiple targets
Free energy-based active learning for ligand off-target and multitarget activity
This study is working on new ways to predict how cancer-fighting drugs called kinase inhibitors interact with different parts of the body, helping to find out early if they might have unwanted side effects, so we can create safer and more effective treatments for cancer.
Quick facts
| Grant type | Fellowship grant |
|---|---|
| Study type | NIH-funded research |
| Funding institution | Carnegie-Mellon University NIH-funded |
| Lab location | 1 site (Pittsburgh, United States) |
| Project ID | NIH-11071480 on NIH RePORTER |
What this research studies
This research focuses on developing advanced computational methods to predict how small molecule kinase inhibitors, which are used in cancer treatment, interact with various targets in the body. By using innovative techniques that reduce the cost and time of simulations, the project aims to identify both beneficial and harmful off-target activities of these drugs early in the drug discovery process. This could lead to safer and more effective cancer therapies by optimizing drug design based on their interactions with multiple proteins.
Who could benefit from this research
Good fit: Ideal candidates for this research are patients with cancers that are currently treated with small molecule kinase inhibitors.
Not a fit: Patients who are not undergoing treatment with kinase inhibitors or those with cancers not targeted by these 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 less toxic cancer treatments.
How similar studies have performed: Other research has shown promise in using computational methods for drug discovery, indicating that this approach could be effective.
Where this research is happening
Pittsburgh, United States
- Carnegie-Mellon University — Pittsburgh, United States (Active)
Researchers
- Principal investigator: Koby, Samuel Benjamin — Carnegie-Mellon University
- Study coordinator: Koby, Samuel Benjamin
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.