Visual inspection


Schrodinger package 2016-3 and Gold v5.3 were used for generating the poses for benzimidazoles and isooxazoles. Schrodinger induced-fit-docking (IFD) was used for IFD of the other compounds.

System Preparation Parameters

Default parameters were used.

System Preparation Method

Schrodinger protein preparation and ligprep were used to prepare the pdb structures and the ligand structures respectively for docking.

Pose Prediction Parameters

Default parameters were used.

Pose Prediction Method

One pose for each benzimidazole or isooxazole was picked from the top 10 poses (5 each from docking with Glide and Gold). One pose each for the rest of compounds was selected from the top 5 IFD poses for each compound.