Maestro Schrodinger Suite_2015-2/CCDC Gold Suite 2016

System Preparation Parameters

(prepwizard) -propka_pH # Use PH values listed in Data_set_fxr_crystallization_conditions.csv
(prepwizard) -fillsidechains -s # fillsidechains for target protein
(ligprep) -adjust_itc -ph # pH given in Data_set_fxr_crystallization_conditions.csv

System Preparation Method

Maestro's prepwizard was used to optimize the protein with PH value and fillsidechains option.
Maestro's ligprep was used to generate optimized 3d structure of ligands from 2d structure. Sample ligand was manually filled into the binding pocket as the reference ligand. Position of the reference ligand was set as binding site.

Pose Prediction Parameters

autoscale = 0.2
floodfill_center = cavity_from_ligand 8 atoms
gold_fitfunc_path = goldscore # use goldscore as scoring function to generate poses
num_poses = 500 # generate 500 poses as pose_pool for each complex

Pose Prediction Method

Use Gold to dock the ligand and target protein to generate 500 poses. After getting the pose_pool, use in house machine learning based score to rescore the pose_pool and choose 5 poses with minimum pairwise RMSD of 1.5 \AA as the candidates.