1. Test Sets for pose prediction

Please follow this link

2a. Test Sets for Enrichment

These test sets for calculating enrichments are a subset of DUD (Directory of Useful Decoys). There are 5 protein targets in this set. Each target has its annotated ligands (_ligands.mol2) and a set of decoys (_decoys.mol2) associated with them. The atomic desolvation has been precalculated for all the entries with AMSOL and stored in the mol2 file. The sets in this distributuion are:

1. ACE (ligands decoys)
2. AMPC (ligands decoys)
3. CDK (ligands decoys)
4. DHFR (ligands decoys)
5. TRYPSIN (ligands decoys)

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2b. Receptor Preparation and Docking

Preparatory data and scripts for receptor grids can be downloaded for each protein target. Please download the _rec.tar.gz for each receptor:

1. ACE
2. AMPC
3. CDK
4. DHFR
5. TRYPSIN

Install as:

Point the $DOCKHOME environment varible to the DOCK6
% tar xzvf _rec.tar.gz
% ./prep_grids install $DOCKHOME

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2c. Post-processing and Enrichment Calculation

The results of docking to be evaluated using enrichment factors and enrichments plots using the following scripts

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