Molsoft ICM 3.8-5
Standard ICM conversion procedure was used to add hydrogens, assign atom types and charges
All the waters were removed.
Monte Carlo search 'effort' parameter was set to 10.
Docking runs were executed with the above specified parameters while default values
were applied for the rest of the variables. Each ligand was docked to a set of receptor conformations from X-ray structures in PDB.
Only poses with APF (Atomic Property Fields) similarity >0.4 to the cognate ligand of the corresponding receptor conformation were retained.
The top 5 poses according to ICM VLS score were submitted.