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Discuss the ZINC 12 interface. Topics include how to use, browser compatibility, current limitations, forming complex queries, command language, the shopping cart, creating decoys, uploading molecules, purchasing-related features, bugs and feature requests. Reports of successes and tales of woe from the trenches. http://zinc.docking.org.
4518 weeks 4 days ago
by Lily Chen
Forum for discussion of the contents of the ZINC database. Topics include which vendors and catalogs are included, correctness of / problems with representations, subsets, problematic or broken molecules, incorrect tautomers or protonation states, molecular conformation, partial atomic charges, desolvation, unlikely torsion angles. Also: successes and failures with purchasing, suggested vendors to include, problems with individual subsets, definitions of by-property and special subsets. Reports of successes and tales of woe from the trenches. http://zinc.docking.org
233 weeks 2 days ago
by reeve
Forum for the discussion of all aspects of the use of DOCK 6. Topics include: installation, operating system related issues, tests, benchmarks. http://dock.docking.org
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Forum for the discussion of DOCK Blaster. Topics include use of PDB files, comparative models, pocket picking (with CLIPPERS), downloading results to continue calculations on your local computer, how to evaluate if docking is working, hit picking parties. Bug reports and feature requests. Reports of successes and tales of woe from the trenches. http://blaster.docking.org.
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Discussion of aggregation, aggregators and the aggregator advisor. Topics include: methods to determine aggregation, methods to predict aggregation, reports of aggregation. http://advisor.docking.org
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Forum for the discussion of decoys, enrichment, and how to measure docking performance. Topics include: docking metrics, directory of useful decoys (DUD), benchmarking, decoys. http://dud.docking.org
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