Thank you for downloading this Test Set!


* Each of the 85 directories contains the three basic files which are as follows:


     - Receptor (.mol2 file)

     - Reference ligand (_c.sd file)            

     - Ligand to be docked (_l.sd file). 
       Generated from the SMILES 


** There are two additional file types, '.as' and '.prm'
     
     - The receptor cavity file(.as)

     - The parameter file (.prm)
       It refers to the protein file (.mol2) and a reference ligand (_c.sd)


*** The other important files are 

     - _rmsd.sd
       The output file generated by rDrms command. It has the RMS Difference between each conformation predicted by rdock and the crystallographic 
       reference conformation contained in the _c.sd file, and the respective scores assigned to that conformation.

     - _sorted.sd
       The same as above but with the conformations sorted according to the overall score (the lowest score is the best). The overall score 
       corresponds to the validity of the prediction.
