In this article, we discuss the role of structure-based virtual screening in drug discovery.

The publication covers:

• An overview of structural-based virtual screening and the importance of selecting the most appropriate protocol for affinity estimation calculations
• The development of an automated calibration process implemented in a Knime workflow consisting of 4 steps:
  • Preparation of a protein test set with structures and models of the target
  • Preparation of a compound test set with target-related ligands and decoys
  • Automatic test of 24 scoring/rescoring protocols for each target structure and model
  • Graphical display of the results
• Demonstration of the application of this tool in setting up an optimal protocol for structure-based virtual screening against Retinoid X Receptor alpha