Make docking as easy to use as BLAST
Molecular docking is the most pragmatic approach to use protein structures for ligand discovery. Nothwithstanding numerous successes, molecular docking remains challenging. Our work focuses on lowering the barriers to using molecular docking, particularly for non-specialists.
We are part of the team of groups that contribute to the development of the UCSF DOCK software. We also develop and maintain public access tools that are powered by UCSF DOCK.
- DOCK Blaster - blaster.docking.org - a free web portal for non-covalent molecular docking.
- DOCKovalent - covalent.docking.org - a free covalent docking server.
- Metabolite docking - metabolite.docking.org - a molecular docking service focused on metabolite docking for protein function discovery.
Tools for Ligand-based and gene-based ligand discovery
We develop and maintain ZINC, a database of commercially available and annotated compounds for virtual screening, ligand discovery, and systems pharmacology.
ZINC allows you to answer questions such as:
- What compounds can I buy that are similar to my compound?
- What compounds can I buy that are active against my targret?
We are currently working on a major new version, ZINC 15, that offers many new tools for finding bioactive compounds for targets.
The new version of ZINC allows new questions such as:
- What biogenic compounds are active against my target?
- What is the nearest metabolite, drug, or other bioactive to my compound?
Aggregator advisor answers the question: Is my compound previously reported to aggregate, or is it similar to one that is known to aggregate?
Other Research topics
- What would an optimal phenotypic screening library look like?
- How good is a screening library?
- How could a screening library be improved