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Peer-reviewedLicence not statedJournal of Chemical Information and Modeling

Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE

  • Hannah M. Baumann1,2
  • Josh T. Horton1,2
  • Michael M. Henry3,4,1,2
  • Alyssa Travitz1,2
  • Benjamin Ries5,1,2
  • Richard J. Gowers6,1,2
  • David A. Swenson1,2
  • Iván Pulido3,4
  • Dominic A. Rufa3,4
  • David Dotson7
  • Nupur Bansal8
  • Joseph P. Bluck9,10
30 more authors
  • Howard B. Broughton11
  • Kira A. Campbell12
  • Lili Cao13,14
  • Benedikt Frieg13,15
  • Vytautas Gapsys16
  • Hendrik Göddeke17,18
  • Marco Klähn13,14
  • Sirish Kaushik Lakkaraju19,20
  • Stephanie Maria Linker21
  • Thomas Löhr13,14
  • Aniket Magarkar5
  • Sergio Pérez-Conesa11
  • Hans E. Purkey22
  • Hayk Saribekyan23
  • Jenke Scheen2
  • Christina Schindler21
  • Thomas Steinbrecher24
  • Chaya Stern25,26
  • Patricia Suriana22
  • William C. Swope22
  • Gary Tresadern16
  • Lev Tsidilkovski23
  • Binqing Q. Wei22
  • Alexander H. Williams12
  • Yao Wu27
  • Ivy Zhang19,20
  • John D. Chodera3,4
  • James R. B. Eastwood1,2
  • David L. Mobley28,29
  • Irfan Alibay1,2
29 affiliations
  1. 1Open Free Energy
  2. 2Open Molecular Software Foundation
  3. 3Computational and Systems Biology Program, Sloan Kettering Institute
  4. 4Memorial Sloan Kettering Cancer Center
  5. 5Boehringer Ingelheim Pharma, GmbH & Co. KG
  6. 6Isomorphic Labs, 280 Bishopsgate, London EC2M 4RB, U.K
  7. 7Datryllic LLC
  8. 8Biogen, 225 Binney Street, Cambridge, Massachusetts 02142, United States
  9. 9Bayer AG
  10. 10Structural Biology and Computational Design, Pharmaceuticals, R&D
  11. 11Centro de Investigación Lilly S.A., Avda. de la Industria, 30, Alcobendas, Madrid 28108, Spain
  12. 12GSK, 1250 S. Collegeville Rd, UP1200, Collegeville, Pennsylvania 19426, United States
  13. 13AstraZeneca
  14. 14Molecular AI, Discovery Sciences, R&D
  15. 15Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D
  16. 16Johnson & Johnson
  17. 17AbbVie Deutschland GmbH & Co. KG
  18. 18Computational Drug Discovery, Small Molecule Therapeutics & Platform Technologies
  19. 19Bristol Myers Squibb
  20. 20Discovery & Development Sciences
  21. 21Merck KGaA, Frankfurter Str. 250, Darmstadt 64293, Germany
  22. 22Genentech, Inc., 1 DNA Way, South San Francisco, California 94080, United States
  23. 23Deep Origin, 6000 Shoreline Ct. Ste 325, South San Francisco, California 94080, United States
  24. 24Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd, Bldg. 06/OG07 Grenzacherstrasse 124, Basel 4070, Switzerland
  25. 25Kekulai, 3965 Tynebourne Cir, San Diego, California 92130, United States
  26. 26Odyssey Therapeutics, 51 Sleeper St #800, Boston, Massachusetts 02210, United States
  27. 27China Innovation Center of Roche (CICoR), Building 5, 371 Li Shizhen Road, Pudong, Shanghai 201203, China
  28. 28Department of Pharmaceutical Sciences
  29. 29University of California, Irvine
Open at sourceDOICite

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Cite

BibTeXRIS
BibTeX
@article{baumann2026largescale,
  title = {{Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE}},
  author = {Hannah M. Baumann and Josh T. Horton and Michael M. Henry and Alyssa Travitz and Benjamin Ries and Richard J. Gowers and David A. Swenson and Iván Pulido and Dominic A. Rufa and David Dotson and Nupur Bansal and Joseph P. Bluck and Howard B. Broughton and Kira A. Campbell and Lili Cao and Benedikt Frieg and Vytautas Gapsys and Hendrik Göddeke and Marco Klähn and Sirish Kaushik Lakkaraju and Stephanie Maria Linker and Thomas Löhr and Aniket Magarkar and Sergio Pérez-Conesa and Hans E. Purkey and Hayk Saribekyan and Jenke Scheen and Christina Schindler and Thomas Steinbrecher and Chaya Stern and Patricia Suriana and William C. Swope and Gary Tresadern and Lev Tsidilkovski and Binqing Q. Wei and Alexander H. Williams and Yao Wu and Ivy Zhang and John D. Chodera and James R. B. Eastwood and David L. Mobley and Irfan Alibay},
  journal = {Journal of Chemical Information and Modeling},
  year = {2026},
  month = may,
  doi = {10.1021/acs.jcim.6c00089},
  url = {https://doi.org/10.26434/chemrxiv-2025-7sthd},
}
RIS
TY  - JOUR
TI  - Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE
AU  - Hannah M. Baumann
AU  - Josh T. Horton
AU  - Michael M. Henry
AU  - Alyssa Travitz
AU  - Benjamin Ries
AU  - Richard J. Gowers
AU  - David A. Swenson
AU  - Iván Pulido
AU  - Dominic A. Rufa
AU  - David Dotson
AU  - Nupur Bansal
AU  - Joseph P. Bluck
AU  - Howard B. Broughton
AU  - Kira A. Campbell
AU  - Lili Cao
AU  - Benedikt Frieg
AU  - Vytautas Gapsys
AU  - Hendrik Göddeke
AU  - Marco Klähn
AU  - Sirish Kaushik Lakkaraju
AU  - Stephanie Maria Linker
AU  - Thomas Löhr
AU  - Aniket Magarkar
AU  - Sergio Pérez-Conesa
AU  - Hans E. Purkey
AU  - Hayk Saribekyan
AU  - Jenke Scheen
AU  - Christina Schindler
AU  - Thomas Steinbrecher
AU  - Chaya Stern
AU  - Patricia Suriana
AU  - William C. Swope
AU  - Gary Tresadern
AU  - Lev Tsidilkovski
AU  - Binqing Q. Wei
AU  - Alexander H. Williams
AU  - Yao Wu
AU  - Ivy Zhang
AU  - John D. Chodera
AU  - James R. B. Eastwood
AU  - David L. Mobley
AU  - Irfan Alibay
PY  - 2026
DA  - 2026/05/21
JO  - Journal of Chemical Information and Modeling
DO  - 10.1021/acs.jcim.6c00089
UR  - https://doi.org/10.26434/chemrxiv-2025-7sthd
SN  - 1549-9596
SN  - 1549-960X
ER  -