ICM Dock
Molsoft ICM 3.8-5
standard
Standard ICM conversion procedure was used to add hydrogens, assign atom types and charges.
Compound were docked to their respective cognate receptor structures as provided by D3R organizers. For each pdb, water molecules that were substantially coordinated to the receptor were retained (setting of water tight=3.0 in ICM receptor preparation procedure). 8 Noncovalent molecules from Pocketome entry CATS_HUMAN_114_331 (From PDB entries 3IEJ, 3KWN, 3MPF, and 3MPE) were used as Atomic Property Field bias.
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. Three independent docking runs were performed and resulting poses combined.
The top 5 poses according to ICM VLS score multiplied by APF similarity to the closest template were submitted.
No
Yes