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.


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:

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:

Aggregator advisor

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

These are questions we are currently working on, using SEA, ZINC and other tools.