Improving how we find similar drug molecules for better treatments
Official title: Improving Similarity Scoring in Drug Discovery: Solving by Solvating
Funded at Simulations Plus, INC. · NIH-11003420 · Data updated 2026-11-12
This study is working on a new way to find drugs that are similar to ones that already work well, by looking at how they interact with proteins and water in the body, which could help discover better treatments for patients.
Quick facts
| Grant type | Sbir 1 grant |
|---|---|
| Study type | NIH-funded research |
| Funding institution | Simulations Plus, INC. NIH-funded |
| Lab location | 1 site (Lancaster, United States) |
| Project start | September 10, 2024 |
| Project end | August 31, 2025 |
| Funding year | 2024 |
| Award (this year) | $306,872 |
| NIH project number | 1R43GM156103-01 |
| Project ID | NIH-11003420 on NIH RePORTER |
Who could benefit from this research
✓Could help
Ideal candidates for benefiting from this research include individuals with conditions that require new or improved drug therapies.
✕Less likely to help
Patients who are not seeking new drug therapies or those with conditions that are already well-managed may not benefit from this research.
What this research studies
This research focuses on enhancing the process of identifying drug molecules that are similar in shape and characteristics to known effective compounds. By considering the interactions between proteins, water, and ligands in a 3D environment, the research aims to improve the accuracy of drug discovery methods. The team will develop a new program that incorporates water molecules into the similarity scoring process, which could lead to better predictions of how drugs will behave in the body. This innovative approach combines machine learning with established algorithms to refine the identification of potential drug candidates.
Why it matters
Potential benefit: If successful, this research could lead to the discovery of more effective drugs by improving the accuracy of similarity assessments in drug design.
How similar studies have gone: While the approach of incorporating water interactions in drug similarity scoring is innovative, similar methodologies in drug discovery have shown promise in other contexts.
Where this research is happening
-
Simulations Plus, INC.
Lancaster, United States Active
Researchers
- Principal investigator: Jones, Jeremy O — Simulations Plus, INC.
- Study coordinator: Jones, Jeremy O
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.