Per-residue decomposition of the average electrostatic interaction energies 〈VEle〉 (Figure A).

Per-residue decomposition of the average Van der Waals interaction energies 〈VVdW〉 (Figure B). Structures and IC50 values from literature for the data set of compounds (Table A). Reacting chemical groups in (quasi-)irreversible CYP inhibitors (Table B). Overview of the average electrostatic 〈VEle〉 and van der Waals 〈VVdW〉 interaction energies (Table C). (PDF)