SkeleDock: A Web Application for Scaffold Docking in PlayMolecule

J Chem Inf Model. 2020 Jun 22;60(6):2673-2677. doi: 10.1021/acs.jcim.0c00143. Epub 2020 May 27.

Abstract

SkeleDock is a scaffold docking algorithm which uses the structure of a protein-ligand complex as a template to model the binding mode of a chemically similar system. This algorithm was evaluated in the D3R Grand Challenge 4 pose prediction challenge, where it achieved competitive performance. Furthermore, we show that if crystallized fragments of the target ligand are available then SkeleDock can outperform rDock docking software at predicting the binding mode. This Application Note also addresses the capacity of this algorithm to model macrocycles and deal with scaffold hopping. SkeleDock can be accessed at https://playmolecule.org/SkeleDock/.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Crystallography, X-Ray
  • Databases, Protein
  • Drug Design*
  • Ligands
  • Molecular Docking Simulation
  • Protein Binding
  • Protein Conformation
  • Thermodynamics

Substances

  • Ligands