Fantastic news from the Cambridge Crystallographic Data Centre (CCDC), a curated data set of protein structures from the Protein Data Bank (PDB) with predicted hydrogen positions is now available for download. The dataset is taken from the Protein Data Bank (PDB) and has the positions of hydrogens accurately computed, this provides a comprehensive snapshot of protein cavities in the PDB, identifying potential binding sites for small molecules with accurately predicted hydrogen positions for all components.

The news article is here https://www.ccdc.cam.ac.uk/discover/blog/accelerating-drug-discovery-with-the-ccdc-aws-and-intel/.

This large subset of the protein data bank which has be processed using the CCDC's protonation workflow so that reasonable proton positions have been modelled can be downloaded here.

https://www.ccdc.cam.ac.uk/support-and-resources/downloads/.