Path C - Module 38: Advanced H-Bond Algorithms

To differentiate between a good drug and a great drug, you need high-precision metrics. In this module, you will learn to use the Luzar-Chandler and Buch criteria to quantify the strength of the inhibitor-protease interaction.

import molsysmt as msm

molsys = msm.convert('pdb:6LU7', to_form='molsysmt.MolSys')
msm.build.add_missing_hydrogens(molsys)

# Luzar-Chandler criteria
lc_hbonds = msm.hbonds.get_luzard_chandler_hbonds(molsys, selection='molecule_type=="small molecule"', 
                                                 selection_2='molecule_type=="protein"')
print(f"Luzar-Chandler H-bonds: {len(lc_hbonds)}")