Computer tools to find potential drugs and how they work
Development and Testing of New Computational Methods for Ligand Discovery and Mechanism
This project builds advanced computer methods to find molecules that could block viruses like SARS‑CoV‑2 and to understand how they act for people with COVID‑19.
Quick facts
| Grant type | NIH-funded research |
|---|---|
| Study type | NIH-funded research |
| Funding institution | University of California, San Francisco NIH-funded |
| Lab location | 1 site (San Francisco, United States) |
| Project ID | NIH-11173617 on NIH RePORTER |
What this research studies
Researchers are creating new computational docking and chemoinformatics tools that can search ultra‑large libraries of billions to trillions of molecules to find those that fit target proteins. They will improve how binding, receptor flexibility, and ligand strain are modeled and use network pharmacology to predict which existing or novel molecules might affect human proteins targeted by SARS‑CoV‑2. Promising computational hits will be tested in simplified lab model systems to confirm binding and basic activity. The work aims to speed the path from a computer hit to laboratory validation of potential antiviral or other therapeutic leads.
Who could benefit from this research
Good fit: This grant does not enroll people, but patients with COVID‑19 or related viral illnesses could be future beneficiaries of drugs discovered here.
Not a fit: Patients needing immediate treatment or those with conditions unrelated to viral infection are unlikely to receive direct benefit from this early computational and lab validation work.
Why it matters
Potential benefit: If successful, this could accelerate discovery of antiviral compounds and drug leads that might become new treatments for COVID‑19 and other diseases.
How similar studies have performed: Related virtual‑screening and docking efforts have produced promising drug leads before, though computational hits typically require extensive experimental follow‑up.
Where this research is happening
San Francisco, United States
- University of California, San Francisco — San Francisco, United States (Active)
Researchers
- Principal investigator: Shoichet, Brian K — University of California, San Francisco
- Study coordinator: Shoichet, Brian K
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.