The Platinum Dataset is a collection of high-quality structures of protein-bound ligand conformations determined by X-ray crystallography. The dataset is compiled from the full PDB with a fully automated workflow that includes a large set of filters and checks, algorithms for the accurate perception of ligand topology, and a novel method for the assessment of the support of atom coordinates by electron density data.
The first version of the Platinum Dataset was published in the Journal of Chemical Information and Modeling in 2017 (DOI: 10.1021/acs.jcim.6b00613). Regularly updated versions of the Platinum Dataset can be downloaded from this website below.
Compilation of the Platinum Dataset and its application to benchmarking conformer ensemble generators.
- Platinum Dataset 2017_01
- Refined EDIA method
- Pipeline now rejects ligands that are wrongly annotated as "free" ligands in the PDB (while actually being covalently bound)
- Pipeline now also rejects ligands with planarity issues of aromatic systems
- Platinum Dataset 2016_01