For the Induced-fit docking, the entire receptor molecule was constrained and minimized with an RMSD cutoff of 0.18 Å to generate the centroid of the residues, and the box size was automatically generated. Initial Glide docking was carried out for each ligand, and the side chains were automatically trimmed based on the B-factor. The receptor and ligand van der Waals scaling were both set to 0.5, and 20 poses were generated. Prime side-chain prediction and minimization were carried out to refine residues within 5.0 Å of the ligand poses, and side chains were optimized to induce the ligand structure and conformation to fit each pose of the receptor structure. Finally, Glide standard precision (SP) redocking was performed on the top-scoring 20 structures overall and structures within 30.0 kcal/mol of the top-scoring structures. The Induced-fit docking (IFD) score was generated for each output pose.