Welcome to DISI, documentation of the software, databases and methods of the Shoichet Lab and the fields of molecular docking and cheminformatics for systems pharmacology. We invite you to contribute once you create an account and log in to ensure proper attributions. Eligible topics include free and commercial software, databases, papers and methods. This is not an advertising forum, but if it educates or enlightens, your contribution is welcome.
Software and Databases
|Our molecular docking software
|Latest are DOCK 3.7 and DOCK 6.6
|Similarity Ensemble Approach
|Drug repurposing, target ID
|Commercially available compounds
|A public access service for docking screens
|DUDE and DUD
|Benchmarks for docking
|Substrate discovery and function ID
|A public access database of known aggregators
Friends of the lab
- Travel Depth, QNIFFT and related software for structural analysis from the Sharp lab
- PLOP - protein modeling program from the Jacobson group.
- Modeller - comparative modeling program from the Sali Group.
- Software vendors: OpenEye, ChemAxon, Molinspiration
- Software providers: rdkit, Knime
- Compound vendors and Annotated catalog providers
- Contract Research Organizations
- Transformative databases: DrugBank, HMDB, ChEMBL.