Benchmarking Sets: Difference between revisions
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== Pose Prediction == | == Pose Prediction == | ||
* Original GOLD test set | * [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] | * [https://www.schrodinger.com/Documentation.php?mID=6&sID=6&cID=5000&pdID=2096 Friesner J Med Chem 2006 test set] | ||
* | |||
== Enrichment == | == Enrichment == | ||
Revision as of 00:18, 28 November 2006
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.
This is a stub - incomplete.
Pose Prediction
Enrichment
- DUD
Pattern Matching
- Hert & Willett
Useful sources of information
- MDDR
- bindingdb.org
- MOAD