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From DISI

Welcome to DISI (DISI is still incomplete), a project to document molecular docking, computer aided drug discovery, public databases and chemical informatics, now with 412 entries. DISI documents software, websites and databases from the Shoichet Laboratory such as DOCK, SEA, DUD, HEI, WINC, DOCK Blaster Aggregator advisor and ZINC. We welcome participation by groups outside UCSF and description of tools outside UCSF. This wiki may be edited by any contributor who creates an account and logs in to ensure proper attributions and citation. Since 2011, spammers have been messing with this site. Existing logins will still work but automatic registration has been disabled. If you require a new login, please contact John Irwin

Browse by Categories: Dock pages, DOCK Blaster pages, ZINC pages, Portals, Tutorials, FAQ, Problems

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PRODUCTS

DOCK - software for docking screens.
ZINC - A public access database of commercially available compounds for screening.
DOCK Blaster - A public access service for running docking screens.
DUD - A Directory of Useful Decoys for benchmarking docking programs.
HEI - High energy intermediates for substrate discovery and function identification.
SEA - the Similarity Ensemble Approach - one application of which is drug repurposing.
Docking tools - Software for use in docking, including database preparation.
Aggregator Advisor- A public access database of known aggregators

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NOTES

How To Guides - tutorials and protocols
Current Problems - Everything that isn't right: technical, scientific, and philosophical.
Contribute - Notes about appropriate contributions to DISI.
DUMM - DOCK Users' Meeting Minutes

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COLLEAGUES

PLOP and protein modeling (from Jacobson Lab)
MODBASE - a database of comparative models (from Sali Lab)
alchemistry.org for Alchemical calculations, from John Chodera
Travel Depth, QNIFFT and related software for structural analysis from the Sharp lab