Computational Graphics Software for Interactive Docking and Visualization of Ligand-Protein Complementarity

J Chem Inf Model. 2021 Mar 22;61(3):1427-1443. doi: 10.1021/acs.jcim.0c01485. Epub 2021 Mar 3.

Abstract

The Dockeye software is designed to complement automated docking protocols by allowing the user's chemical know-how and experience of what makes for good protein-ligand binding, knowledge that is not easily encoded into automated algorithms, to guide the docking. It allows the interactive manipulation of the ligand placement against a protein target. Real-time intuitively comprehensible feedback about the location, spatial density, and the extent of both favorable and unfavorable atomic interactions between ligand and protein is provided through a carefully designed graphical object. It is also a tool for the graphical analysis of the interactions of known protein-ligand complexes. Comparative docking of 58 protein-ligand complexes with Dockeye and Autodock Vina shows how this software can be used synergistically with automated docking programs to significantly improve the task of discovery of ligand placement.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Binding Sites
  • Drug Design*
  • Ligands
  • Molecular Docking Simulation
  • Protein Binding
  • Proteins / metabolism
  • Software*

Substances

  • Ligands
  • Proteins