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Welcome to DISI, a wiki to document 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 Lab webpages
Systems pharmacology Molecular Docking Colloidal aggregation Model systems
Tutorials Hit picking party DOCK 3.7
Topics Categories Roles Article type / Attributes
FAQ Feedback / Problems Theory pages Jargon
Software / Databases -> Free Free to some Commercial

Software and Databases

Main article Description Notes/Links
DOCK Our molecular docking software Latest are DOCK 3.7 and DOCK 6.6
SEA Similarity Ensemble Approach Drug repurposing, target ID
ZINC 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

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