{
  "abstract": null,
  "abstract_shown": false,
  "affiliations": [
    "Open Free Energy",
    "Open Molecular Software Foundation",
    "Computational and Systems Biology Program, Sloan Kettering Institute",
    "Memorial Sloan Kettering Cancer Center",
    "Boehringer Ingelheim Pharma, GmbH & Co. KG",
    "Isomorphic Labs, 280 Bishopsgate, London EC2M 4RB, U.K",
    "Datryllic LLC",
    "Biogen, 225 Binney Street, Cambridge, Massachusetts 02142, United States",
    "Bayer AG",
    "Structural Biology and Computational Design, Pharmaceuticals, R&D",
    "Centro de Investigación Lilly S.A., Avda. de la Industria, 30, Alcobendas, Madrid 28108, Spain",
    "GSK, 1250 S. Collegeville Rd, UP1200, Collegeville, Pennsylvania 19426, United States",
    "AstraZeneca",
    "Molecular AI, Discovery Sciences, R&D",
    "Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D",
    "Johnson & Johnson",
    "AbbVie Deutschland GmbH & Co. KG",
    "Computational Drug Discovery, Small Molecule Therapeutics & Platform Technologies",
    "Bristol Myers Squibb",
    "Discovery & Development Sciences",
    "Merck KGaA, Frankfurter Str. 250, Darmstadt 64293, Germany",
    "Genentech, Inc., 1 DNA Way, South San Francisco, California 94080, United States",
    "Deep Origin, 6000 Shoreline Ct. Ste 325, South San Francisco, California 94080, United States",
    "Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd, Bldg. 06/OG07 Grenzacherstrasse 124, Basel 4070, Switzerland",
    "Kekulai, 3965 Tynebourne Cir, San Diego, California 92130, United States",
    "Odyssey Therapeutics, 51 Sleeper St #800, Boston, Massachusetts 02210, United States",
    "China Innovation Center of Roche (CICoR), Building 5, 371 Li Shizhen Road, Pudong, Shanghai 201203, China",
    "Department of Pharmaceutical Sciences",
    "University of California, Irvine"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 42,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Hannah M. Baumann",
      "orcid": "0000-0002-1736-7744"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Josh T. Horton",
      "orcid": "0000-0001-8694-7200"
    },
    {
      "affs": [
        2,
        3,
        0,
        1
      ],
      "name": "Michael M. Henry",
      "orcid": "0000-0002-3870-9993"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Alyssa Travitz",
      "orcid": "0000-0001-5953-8807"
    },
    {
      "affs": [
        4,
        0,
        1
      ],
      "name": "Benjamin Ries",
      "orcid": "0000-0002-0945-8304"
    },
    {
      "affs": [
        5,
        0,
        1
      ],
      "name": "Richard J. Gowers",
      "orcid": "0000-0002-3241-1846"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "David A. Swenson",
      "orcid": "0000-0001-9922-7923"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Iván Pulido",
      "orcid": "0000-0002-7178-8136"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Dominic A. Rufa",
      "orcid": "0000-0003-0930-9445"
    },
    {
      "affs": [
        6
      ],
      "name": "David Dotson",
      "orcid": "0000-0001-5879-2942"
    },
    {
      "affs": [
        7
      ],
      "name": "Nupur Bansal",
      "orcid": "0000-0003-3226-330X"
    },
    {
      "affs": [
        8,
        9
      ],
      "name": "Joseph P. Bluck",
      "orcid": "0000-0001-9170-5919"
    },
    {
      "affs": [
        10
      ],
      "name": "Howard B. Broughton",
      "orcid": "0000-0002-3293-3775"
    },
    {
      "affs": [
        11
      ],
      "name": "Kira A. Campbell",
      "orcid": "0000-0001-9322-7981"
    },
    {
      "affs": [
        12,
        13
      ],
      "name": "Lili Cao"
    },
    {
      "affs": [
        12,
        14
      ],
      "name": "Benedikt Frieg",
      "orcid": "0000-0002-7877-0262"
    },
    {
      "affs": [
        15
      ],
      "name": "Vytautas Gapsys",
      "orcid": "0000-0002-6761-7780"
    },
    {
      "affs": [
        16,
        17
      ],
      "name": "Hendrik Göddeke",
      "orcid": "0000-0002-9118-572X"
    },
    {
      "affs": [
        12,
        13
      ],
      "name": "Marco Klähn",
      "orcid": "0000-0002-9369-4819"
    },
    {
      "affs": [
        18,
        19
      ],
      "name": "Sirish Kaushik Lakkaraju",
      "orcid": "0000-0003-1553-5780"
    },
    {
      "affs": [
        20
      ],
      "name": "Stephanie Maria Linker",
      "orcid": "0000-0003-0259-8504"
    },
    {
      "affs": [
        12,
        13
      ],
      "name": "Thomas Löhr",
      "orcid": "0000-0003-2969-810X"
    },
    {
      "affs": [
        4
      ],
      "name": "Aniket Magarkar",
      "orcid": "0000-0003-3385-964X"
    },
    {
      "affs": [
        10
      ],
      "name": "Sergio Pérez-Conesa",
      "orcid": "0000-0003-1951-2543"
    },
    {
      "affs": [
        21
      ],
      "name": "Hans E. Purkey",
      "orcid": "0000-0002-8570-364X"
    },
    {
      "affs": [
        22
      ],
      "name": "Hayk Saribekyan"
    },
    {
      "affs": [
        1
      ],
      "name": "Jenke Scheen",
      "orcid": "0000-0001-9781-0445"
    },
    {
      "affs": [
        20
      ],
      "name": "Christina Schindler",
      "orcid": "0000-0002-8980-048X"
    },
    {
      "affs": [
        23
      ],
      "name": "Thomas Steinbrecher"
    },
    {
      "affs": [
        24,
        25
      ],
      "name": "Chaya Stern",
      "orcid": "0000-0001-6200-3993"
    },
    {
      "affs": [
        21
      ],
      "name": "Patricia Suriana",
      "orcid": "0000-0002-0599-5233"
    },
    {
      "affs": [
        21
      ],
      "name": "William C. Swope",
      "orcid": "0000-0002-5299-4145"
    },
    {
      "affs": [
        15
      ],
      "name": "Gary Tresadern",
      "orcid": "0000-0002-4801-1644"
    },
    {
      "affs": [
        22
      ],
      "name": "Lev Tsidilkovski"
    },
    {
      "affs": [
        21
      ],
      "name": "Binqing Q. Wei",
      "orcid": "0000-0002-3654-3459"
    },
    {
      "affs": [
        11
      ],
      "name": "Alexander H. Williams",
      "orcid": "0000-0002-0695-9947"
    },
    {
      "affs": [
        26
      ],
      "name": "Yao Wu"
    },
    {
      "affs": [
        18,
        19
      ],
      "name": "Ivy Zhang"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "John D. Chodera",
      "orcid": "0000-0003-0542-119X"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "James R. B. Eastwood",
      "orcid": "0000-0003-3895-5227"
    },
    {
      "affs": [
        27,
        28
      ],
      "name": "David L. Mobley",
      "orcid": "0000-0002-1083-5533"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Irfan Alibay",
      "orcid": "0000-0001-5787-9130"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/8kve6y3j28y0t.bib",
  "cited_by": 20,
  "doi": "10.1021/acs.jcim.6c00089",
  "fulltext_url": null,
  "id": "8kve6y3j28y0t",
  "issns": [
    "1549-9596",
    "1549-960X"
  ],
  "landing_url": "https://doi.org/10.26434/chemrxiv-2025-7sthd",
  "language": "en",
  "licence": "unknown",
  "licence_label": "Licence not stated",
  "licence_source": "unknown",
  "licence_url": null,
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3002|Computational Drug Discovery Methods"
    ]
  ],
  "openalex": "W7161950839",
  "pdf_url": null,
  "pmcid": "PMC13555741",
  "pmid": "42165748",
  "published": "2026-05-21",
  "publisher": "American Chemical Society",
  "ris": "https://research.draconitic.com/paper/8kve6y3j28y0t.ris",
  "sources": [
    {
      "first_seen": "2026-11-06T13:20:40Z",
      "native_id": "W7161950839",
      "source": "openalex",
      "url": "https://doi.org/10.26434/chemrxiv-2025-7sthd/v2"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:3002|Computational Drug Discovery Methods",
      "subfield": "medicinal"
    }
  ],
  "title": "Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE",
  "title_text": "Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE",
  "type": "peer-reviewed",
  "updated_at": "2026-11-09T13:21:17Z",
  "url": "https://research.draconitic.com/paper/8kve6y3j28y0t",
  "venue": "Journal of Chemical Information and Modeling",
  "versions": []
}