Protein-ligand docking using fitness learning-based artificial bee colony with proximity stimuli

Phys Chem Chem Phys. 2015 Jul 7;17(25):16412-7. doi: 10.1039/c5cp01394a. Epub 2015 Jun 5.

Abstract

Protein-ligand docking is an optimization problem, which aims to identify the binding pose of a ligand with the lowest energy in the active site of a target protein. In this study, we employed a novel optimization algorithm called fitness learning-based artificial bee colony with proximity stimuli (FlABCps) for docking. Simulation results revealed that FlABCps improved the success rate of docking, compared to four state-of-the-art algorithms. The present results also showed superior docking performance of FlABCps, in particular for dealing with highly flexible ligands and proteins with a wide and shallow binding pocket.

MeSH terms

  • Alanine / analogs & derivatives
  • Alanine / chemistry
  • Algorithms*
  • Artificial Intelligence
  • Binding Sites
  • Biphenyl Compounds / chemistry
  • Computer Simulation*
  • Ligands*
  • Molecular Docking Simulation*
  • Molecular Structure
  • Neprilysin / antagonists & inhibitors
  • Neprilysin / chemistry
  • Protein Binding
  • Proteins / chemistry*

Substances

  • Biphenyl Compounds
  • Ligands
  • N-(3-((1-aminoethyl)(hydroxy)phosphoryl)-2-(1,1'-biphenyl-4-ylmethyl)propanoyl)alanine
  • Proteins
  • Neprilysin
  • Alanine