The expanded form is Docked Pose Selector in CYP-450.
It analyzes the results of protein-ligand molecular docking which are carried out in the Glide module of Maestro of Schrödinger. Molecular docking of ligands carried out in active site cavity of CYP-450 generates poses for each ligand. It is tedious to analyze all the poses in order to get the poses of ligand that can be considered as the bioactive conformation of ligand. In case of other receptors, we take care of docking scores and crucial interactions to select poses. The peculiarity of CYP-450 docking is the position of Site of Metabolism (SOM) with respect to the catalytic centre i.e. iron is important. The tool DoPoSe-CYP makes this work easy by analyzing all poses of ligand obtained by protein-ligand docking.
It analyzes the results of protein-ligand molecular docking which are carried out in the Glide module of Maestro of Schrödinger. Molecular docking of ligands carried out in active site cavity of CYP-450 generates poses for each ligand. It is tedious to analyze all the poses in order to get the poses of ligand that can be considered as the bioactive conformation of ligand. In case of other receptors, we take care of docking scores and crucial interactions to select poses. The peculiarity of CYP-450 docking is the position of Site of Metabolism (SOM) with respect to the catalytic centre i.e. iron is important. The tool DoPoSe-CYP makes this work easy by analyzing all poses of ligand obtained by protein-ligand docking.
DISCLAIMER: This tool is intended for research purposes only, not for clinical or any commercial use. It is a non-profit service to the academic and non-academic scientific community. It is limited to applying best efforts in providing a useful service. The pages of this wesite may provide links to information provided by external services which are not in any way under our control. We cannot, therefore, be held responsible for the content or accuracy of external pages.
