<p>Hi, I am trying to train a predictor from some docking results. To do this I will need both true negative and true positive datasets. These datasets must have a PDB, small molecule and an indication of whether they interact.</p>

<p>I can probably make a true positive dataset by finding all PDBs which are bound to a small molecules but I&#39;m not sure about the true negatives. I&#39;m hoping that these datasets exist already from other publications.</p>

<p>Does anyone know where I might find these datasets? Thanks, Kevin</p>

<p>Most common method is to use DUD or newer version - <a href='http://dude.docking.org'>DUDe</a>. 
The generated compounds - called decoys, active compounds can be found in <a href='https://www.ebi.ac.uk/chembl/'>ChEMBL</a>.</p>
