Docking.org is the software and data hub of the Shoichet and Irwin labs at the University of California, San Francisco, supporting research in ligand discovery, computational chemistry, and systems pharmacology. The Shoichet lab combines computation and experiment to bring chemical reagents to biology, while the Irwin lab develops tools and databases for discovering ligands and studying pharmacology.

The site offers DOCK software for predicting and ranking small molecules against protein structures, alongside services for large-scale virtual screening, including DOCK Blaster and Retrieval Augmented Docking. Its chemical resources include ZINC databases of purchasable compounds, searchable through tools such as Cartblanche, Arthor, and Smallworld. Researchers can also access molecular property calculations, protein–ligand similarity analysis through SEA, docking benchmarks and decoy collections, and databases of chemical building blocks and potential assay aggregators. Additional resources include the Mouse Imaging Server, excipient information, documentation, and downloadable research files. Many tools and databases are freely available, and almost all software developed by the team is open source.