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Welcome to DISI (DISI Is Still Incomplete), documentation of the software, databases and methods of the Shoichet Lab and the fields of molecular docking and cheminformatics. We invite you to contribute once you create an account and log in to ensure proper attributions. Eligible topics include both free and commercial software, databases, papers and methods. This is not an advertising forum, but if it educates or enlightens, your contribution is welcome.
DOCK, ZINC, Cheminformatics / SEA, Web docking, Benchmarking, Tutorials, FAQ, Portals, Categories, Docking in general
Software and Databases
| Page | Description | Notes |
|---|---|---|
| DOCK | our molecular docking software | the latest versions are DOCK 3.7 and DOCK 6.6 |
| SEA | the Similarity Ensemble Approach | one application of which is drug repurposing |
| ZINC | A public access database of commercially available compounds for screening. | ZINC |
| DOCK Blaster | A public access service for running docking screens. | DOCK Blaster |
| DUDE and DUD | A Directory of Useful Decoys for benchmarking docking programs. | Decoys |
| HEI | High energy intermediates for substrate discovery and function identification | HEI |
| Aggregator Advisor | A public access database of known aggregators | Aggregation |
| DUDE and DUD | A Directory of Useful Decoys for benchmarking docking programs. | Decoys |
- Travel Depth, QNIFFT and related software for structural analysis from the Sharp lab