LOBSTER Dataset

LOBSTER ("Ligand Overlays from Binding SiTe Ensemble Representatives") is a dataset of ligand overlays designed to evaluate small molecule superposition tools.[1]

It is available for download at https://doi.org/10.5281/zenodo.12658320.

The repository at https://github.com/rareylab/LOBSTER provides the scripts to generate and analyze the dataset.

[1] Hönig, S. M. N.; Gutermuth, T.; Ehrt, C.; Lemmen, C.; Rarey, M. Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays. J Comput Aided Mol Des 2024, 39 (1), 2. DOI: https://doi.org/10.1007/s10822-024-00581-1