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CITATION.cff
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cff-version: 1.2.0
title: 'Protein-Ligand Benchmark Dataset for Free Energy Calculations'
message: "If you use this software, please cite both the article from preferred-citation and the software itself."
type: dataset
authors:
- given-names: David F.
family-names: Hahn
email: [email protected]
affiliation: "Computational Chemistry, Janssen Research & Development"
orcid: 'https://orcid.org/0000-0003-2830-6880'
- given-names: Jeffrey R.
family-names: Wagner
affiliation: "Software Scientist, Open Force Field Initiative"
orcid: 'https://orcid.org/0000-0001-6448-0873'
preferred-citation:
title: "Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks."
authors:
- given-names: David F.
family-names: Hahn
email: [email protected]
affiliation: "Computational Chemistry, Janssen Research & Development"
orcid: 'https://orcid.org/0000-0003-2830-6880'
- given-names: Christopher I.
family-names: Bayly
affiliation: OpenEye Scientific Software
orcid: 'https://orcid.org/0000-0001-9145-6457'
- given-names: Hannah E.
family-names: Bruce Macdonald
orcid: 'https://orcid.org/0000-0002-5562-6866'
- given-names: John D.
family-names: Chodera
email: [email protected]
orcid: 'https://orcid.org/0000-0003-0542-119X'
affiliation: "Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center"
- given-names: Vytautas
family-names: Gapsys
orcid: 'https://orcid.org/0000-0002-6761-7780'
- given-names: Antonia S. J. S.
family-names: Mey
orcid: 'https://orcid.org/0000-0001-7512-5252'
- given-names: David L.
family-names: Mobley
affiliation: "Departments of Pharmaceutical Sciences and Chemistry, University of California, Irvine."
orcid: 'https://orcid.org/0000-0002-1083-5533'
- given-names: Laura
family-names: Perez Benito
orcid: 'https://orcid.org/0000-0001-9607-9048'
- given-names: Christina E. M.
family-names: Schindler
- given-names: Gary
family-names: Tresadern
orcid: 'https://orcid.org/0000-0002-4801-1644'
- given-names: Gregory L.
family-names: Warren
orcid: 'https://orcid.org/0000-0003-4017-0162'
type: article
repository-code: "https://github.com/openforcefield/protein-ligand-benchmark"
doi: 10.5281/zenodo.4813735