Benchmarking Sets

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

• Original GOLD 100+34 test set
• CCDC/Astex 305 test set
• Friesner J Med Chem 2006 test set

Enrichment

• DUD
• Rognan / Strasbourg
• Jain

Pattern Matching

• Hert & Willett

Useful sources of information

• MDDR
• bindingdb.org
• MOAD