AromTool: predicting aromatic stacking energy using an atomic neural network model

Phys Chem Chem Phys. 2021 Aug 4;23(30):16044-16052. doi: 10.1039/d1cp01954f.

Abstract

Aromatic stacking exists widely and plays important roles in protein-ligand interactions. Computational tools to automatically analyze the geometry and accurately calculate the energy of stacking interactions are desired for structure-based drug design. Herein, we employed a Behler-Parrinello neural network (BPNN) to build predictive models for aromatic stacking interactions and further integrated it into an open-source Python package named AromTool for benzene-containing aromatic stacking analysis. Based on extensive testing, AromTool presents desirable precision in comparison to DFT calculations and excellent efficiency for high-throughput aromatic stacking analysis of protein-ligand complexes.

MeSH terms

  • Density Functional Theory
  • Hydrocarbons, Aromatic / chemistry*
  • Ligands
  • Models, Molecular
  • Neural Networks, Computer
  • Protein Binding
  • Proteins / chemistry*
  • Structure-Activity Relationship
  • Thermodynamics

Substances

  • Hydrocarbons, Aromatic
  • Ligands
  • Proteins