MOE
Maestro/Omega/AutoDock Vina method 1
Placement=trianglemacher
Rescoring1 retain=5
Rescoring2 retain=5
Docking scoring was done using London Dg forcefield and rescoring was done using GBVI/WSA DG forcefield.
MOE method
MOE version 2012.10
Protein preparation done using LigX suite of MOE
Ligands created from sdf file by using energy minimization tool of MOE
Protein 4QE6 was chosen for docking as it is the Xray crystal structure of lowest resolution, The protein was prepared using LigX suite in MOE. SDF file given in the challenge was converted to PDB structures using energy minimzation function of MOE using forcefield MMFF94x. Docking scoring was done using London Dg forcefield and rescoring was done using GBVI/WSA DG forcefield.
Placement=trianglemacher
Rescoring1 retain=5
Rescoring2 retain=5
Docking runs were executed with the above specified parameters, the best pose from MOE docking are submitted with this protocol.