The Similarity ensemble approach relates proteins based on the set-wise chemical similarity among their ligands. It can be used to rapidly search large compound databases and to build cross-target similarity maps.
DOCK Blaster is a public access service for structure-based ligand discovery. It aims to help you answer the question: What small molecules should I purchase and test for activity against my biological target for which I have a structure?
DUD-E is designed to help benchmark molecular docking programs by providing challenging, property-matched decoys.
A free service to suggest molecules that aggregate or may aggregate under biochemical assay conditions. Our approach is based on the chemical similarity to known aggregators, and physical properties.
ZINC is a free database of commercially-available compounds for virtual screening. ZINC contains over 35 million purchasable compounds in ready-to-dock, 3D formats.
Smallworld is a powerful chemical search tool that can search through databases such as ZINC to find commercially available compounds
Arthor is a powerful chemical search tool that can search through databases such as ZINC to find commercially available compounds
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.