Name

MOE

Software

Maestro/Omega/AutoDock Vina method 1

Parameters

Placement=trianglemacher
Rescoring1 retain=5
Rescoring2 retain=5

Method

Docking scoring was done using London Dg forcefield and rescoring was done using GBVI/WSA DG forcefield.

Name

MOE method

Software

MOE version 2012.10

System Preparation Parameters

Protein preparation done using LigX suite of MOE
Ligands created from sdf file by using energy minimization tool of MOE

System Preparation Method

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.

Pose Prediction Parameters

Placement=trianglemacher
Rescoring1 retain=5
Rescoring2 retain=5

Pose Prediction Method

Docking runs were executed with the above specified parameters, the best pose from MOE docking are submitted with this protocol.