Benchmarking Sets: Difference between revisions

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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 ==
* [http://www.ccdc.cam.ac.uk/products/life_sciences/validate/gold_validation/value.html Original GOLD 100+34 test set]
* [http://www.ccdc.cam.ac.uk/products/life_sciences/validate/astex/ CCDC/Astex 305 test set]
* [https://www.schrodinger.com/Documentation.php?mID=6&sID=6&cID=5000&pdID=2096 Friesner J Med Chem 2006 test set]
*
 
== Enrichment ==
* [http://dud.docking.org DUD]
* [http://bioinfo-pharma.u-strasbg.fr/template/jd/pages/download/screening.zip Rognan / Strasbourg]
* [http://www.biopharmics.com/downloads.html Jain]
 
== Pattern Matching ==
* Hert & Willett
 
 
 
== Useful sources of information ==
* MDDR
* bindingdb.org
* MOAD

Latest revision as of 02:33, 13 March 2014

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