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