Science Pool

Structure-Based Virtual Screening: Fine Tuning for Success

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