Applications


Here are some exciting applications software/databases that we have been working on:

SOFTWARE

DOCK

DOCK is a computer program for molecular docking, the process of orienting and scoring small molecules in a macromolecular (usually protein) binding site.

DOCK Blaster

DOCK Blaster is a public access service for structure-based ligand discovery. DOCK Blaster aims to answer the question: What small molecules should I purchase and test for activity against my biological target for which I have a structure?

SEA

SEA 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.

DUD

DUD stands for a Directory of Useful Decoys for benchmarking virtual screening. DUD is designed to help test docking algorithms by providing challenging decoys.

DUD•E

DUD•E is an enhanced and rebuilt version of DUD.

DATABASES

CROTDB

CROTDB

CROTDB is a crowd sourced database of assays that companies provide to test the in vitro activity of small molecules.

ZINC

ZINC is a free database of commercially-available compounds for virtual screening.