Improving how we find similar drug molecules for better treatments
Improving Similarity Scoring in Drug Discovery: Solving by Solvating
['FUNDING_SBIR_1'] · SIMULATIONS PLUS, INC. · NIH-11003420
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
| Phase | ['FUNDING_SBIR_1'] |
|---|---|
| Study type | Nih_funding |
| Sex | All |
| Sponsor | SIMULATIONS PLUS, INC. (nih funded) |
| Locations | 1 site (LANCASTER, UNITED STATES) |
| Trial ID | NIH-11003420 on ClinicalTrials.gov |
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.
Who could benefit from this research
Good fit: Ideal candidates for benefiting from this research include individuals with conditions that require new or improved drug therapies.
Not a fit: Patients who are not seeking new drug therapies or those with conditions that are already well-managed may not benefit from this research.
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 performed: 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
LANCASTER, UNITED STATES
- 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 below.