Difference between revisions of "Category:Benchmarks"

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Benchmarking sets are important for testing virtual screening algorithms. There are several kinds of benchmarking sets for several separate kinds of tests. Pose Prediction test sets are drawn from crystal structures in the PDB. Here the goal is to have the docking program reproduce the crystal structure. Enrichment test sets test the ability of a virtual screening program to enrich known actives relative to assumed (or known) decoys. Pattern Matching test sets are used for testing substructure based methods of enrichment.
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== Pose Prediction ==
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* [http://www.ccdc.cam.ac.uk/products/life_sciences/validate/gold_validation/value.html Original GOLD 100+34 test set]
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* [http://www.ccdc.cam.ac.uk/products/life_sciences/validate/astex/ CCDC/Astex 305 test set]
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* [https://www.schrodinger.com/Documentation.php?mID=6&sID=6&cID=5000&pdID=2096 Friesner J Med Chem 2006 test set]
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*
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== Enrichment ==
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* [http://dud.docking.org DUD]
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* [http://bioinfo-pharma.u-strasbg.fr/template/jd/pages/download/screening.zip Rognan / Strasbourg]
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* [http://www.biopharmics.com/downloads.html Jain]
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== Activity Data ==
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* [http://www.cheminformatics.org/datasets/hert/index.shtml Hert & Willett]
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* [http://bindingdb.org Gilson's binding DB]
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== Aggregator Data ==
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== Other seful sources of information ==
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* [http://www.mdli.com MDDR]
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* [http://www.bindingmoad.org/ Binding MOAD]
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[[Category:Benchmarking]]
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[[Category:Data]]
 
[[Category:Domain]]
 
[[Category:Domain]]

Revision as of 02:33, 13 March 2014


Benchmarking sets are important for testing virtual screening algorithms. There are several kinds of benchmarking sets for several separate kinds of tests. Pose Prediction test sets are drawn from crystal structures in the PDB. Here the goal is to have the docking program reproduce the crystal structure. Enrichment test sets test the ability of a virtual screening program to enrich known actives relative to assumed (or known) decoys. Pattern Matching test sets are used for testing substructure based methods of enrichment.


Pose Prediction

Enrichment

Activity Data


Aggregator Data

Other seful sources of information

Subcategories

This category has the following 2 subcategories, out of 2 total.

B

Pages in category "Benchmarks"

The following 7 pages are in this category, out of 7 total.