Benchmarking Sets: Difference between revisions

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== Pose Prediction ==
== Pose Prediction ==
* Original GOLD test set
* Original GOLD test set
* [https://www.schrodinger.com/Documentation.php?mID=6&sID=6&cID=5000&pdID=2096 New GOLD set]
* New GOLD 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 00:13, 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