Path C - Module 39: Physicochemical Properties

The Buried Area is the single best predictor of drug binding affinity in computational structural biology. In this module, you will learn to calculate how much surface area your drug displaces when it enters the protease pocket.

import molsysmt as msm

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

# Calculate Buried Area
buried = msm.physchem.get_area_buried(molsys, selection='molecule_type=="protein"', 
                                      selection_2='molecule_type=="small molecule"')

print(f"Interface Buried Area: {buried}")