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From DISI

Welcome to DISI, a community-based project to document molecular docking, computer aided drug discovery and chemical informatics, now with 407 entries. DISI is the primary documentation for software, websites and databases from the Shoichet Laboratory and is an acronym for "DISI is still incomplete", but it could also stand for "Documentation is still incomplete".

This site focuses on the UCSF tools such as DOCK, SEA, DUD, HEI, WINC, DOCK Blaster and ZINC, but we also actively welcome participation by groups outside UCSF. DISI is a repository for information about all aspects of structure based drug design, chemical informatics, public databases for ligand discovery and our community. This wiki may be edited by any contributor who creates an account and logs in to ensure proper attributions and citation. Welcome!

NB: October 2011. Spammers are messing with this site. Existing logins will still work. 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