We develop software tools and databases for ligand discovery and systems pharmacology.
Our research collaborations drive innovations in our software and databases, which we make freely available to investigators worldwide. Supported by NIGMS GM71896.
Lab Resources
Zinc
ZINC 12 is a widely used tool for finding purchasable compounds along with 3D structures for docking.
ZINC 15 is a completely re-tooled and much more powerful version coming soon.
Dock Blaster
DOCK Blaster is a public access, web-based target-based virtual screening system.
Decoys for docking
We developed DUD-E, an enhanced version of DUD, to benchmark molecular docking library screens.
SmallWorld
SmallWorld is a powerful chemical search tool optimized for similarity that searches through databases such as ZINC.
Arthor
Arthor is a powerful chemical search tool optimized for SMARTS and substructures that searches through databases such as ZINC.