Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors

J Comput Aided Mol Des. 2012 May;26(5):595-601. doi: 10.1007/s10822-011-9526-x. Epub 2011 Dec 17.

Abstract

In this study, we have "blindly" assessed the ability of several combinations of docking software and scoring functions to predict the binding of a fragment-like library of bovine trypsine inhibitors. The most suitable protocols (involving Gold software and GoldScore scoring function, with or without rescoring) were selected for this purpose using a training set of compounds with known biological activities. The selected virtual screening protocols provided good results with the SAMPL3-VS dataset, showing enrichment factors of about 10 for Top 20 compounds. This methodology should be useful in difficult cases of docking, with a special emphasis on the fragment-based virtual screening campaigns.

MeSH terms

  • Algorithms
  • Animals
  • Cattle
  • Computer Simulation
  • Ligands
  • Models, Molecular*
  • Protein Binding
  • Software
  • Trypsin / chemistry*
  • Trypsin Inhibitors / chemistry*

Substances

  • Ligands
  • Trypsin Inhibitors
  • Trypsin