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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.

Starting Points

Welcome! Lab Members / Group Meeting Molecular Docking Cheminformatics / SEA
Lab webpage Tutorials Theory pages Jargon
Topics Categories Hit picking party Article type / Attributes
FAQ Feedback / Problems Roles DOCK 3.7
Software : Free Free to some Commercial

Software and Databases

Main article Description Notes/Links
DOCK Our molecular docking software Latest versions: DOCK 3.7 and DOCK 6.6
SEA Similarity Ensemble Approach Drug repurposing, target ID
ZINC A public access database of commercially available compounds zinc.docking.org
DOCK Blaster A public access service for docking screens blaster.docking.org
DUDE and DUD Benchmarks for docking dude.docking.org/generate
HEI Substrate discovery and function ID hei.docking.org metabolites.docking.org
Aggregator Advisor A public access database of known aggregators advisor.docking.org

Friends of the lab