GPCR-Bench: A Benchmarking Set and Practitioners' Guide for G Protein-Coupled Receptor Docking

@article{Weiss2016GPCRBenchAB,
  title={GPCR-Bench: A Benchmarking Set and Practitioners' Guide for G Protein-Coupled Receptor Docking},
  author={Dahlia R. Weiss and Andrea Bortolato and Benjamin G. Tehan and Jonathan S. Mason},
  journal={Journal of chemical information and modeling},
  year={2016},
  volume={56 4},
  pages={642-51}
}
Virtual screening is routinely used to discover new ligands and in particular new ligand chemotypes for G protein-coupled receptors (GPCRs). To prepare for a virtual screen, we often tailor a docking protocol that will enable us to select the best candidates for further screening. To aid this, we created GPCR-Bench, a publically available docking benchmarking set in the spirit of the DUD and DUD-E reference data sets for validation studies, containing 25 nonredundant high-resolution GPCR… CONTINUE READING