Large-scale collaborative assessment of binding free energy calculations for drug discovery using OpenFE
Year: 2025
Type: article
Topic: Computational Drug Discovery Methods
Authors and affiliations:
raw_author_name: Hannah M. Baumann
raw_affiliation_strings: Open Free Energy, Open Molecular Software Foundation, Davis, California 95616, United States
raw_author_name: Joshua T. Horton
raw_affiliation_strings: Open Free Energy, Open Molecular Software Foundation, Davis, California 95616, United States
raw_author_name: Michael M. Henry
raw_affiliation_strings: Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York NY 10065 USA
Open Free Energy, Open Molecular Software Foundation, Davis, California 95616, United States
raw_author_name: Alyssa Travitz
raw_affiliation_strings: Open Free Energy, Open Molecular Software Foundation, Davis, California 95616, United States
raw_author_name: Benjamin Ries
raw_affiliation_strings: Boehringer Ingelheim Pharma, GmbH & Co. KG, Biberach, Germany
Open Free Energy, Open Molecular Software Foundation, Davis, California 95616, United States
raw_author_name: Richard J. Gowers
raw_affiliation_strings: Isomorphic Labs, 280 Bishopsgate, London EC2M 4RB, U.K
Open Free Energy, Open Molecular Software Foundation, Davis, California 95616, United States
raw_author_name: David W. H. Swenson
raw_affiliation_strings: Open Free Energy, Open Molecular Software Foundation, Davis, California 95616, United States
raw_author_name: Iván Pulido
raw_affiliation_strings: Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York NY 10065 USA
raw_author_name: Dominic Rufa
raw_affiliation_strings: Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York NY 10065 USA
raw_author_name: David L. Dotson
raw_affiliation_strings: Datryllic LLC, Phoenix, Arizona 85003, United States
raw_author_name: Nupur Bansal
raw_affiliation_strings: Biogen, 225 Binney Street, Cambridge, MA 02142, USA
raw_author_name: Joseph P. Bluck
raw_affiliation_strings: Structural Biology and Computational Design, Pharmaceuticals, R&D, Bayer AG, 13342 Berlin, Germany
raw_author_name: Howard Broughton
raw_affiliation_strings: Centro de Investigación Lilly S.A., Avda. de la Industria, 30, 28108 Alcobendas, Madrid, Spain
raw_author_name: Kira Campbell
raw_affiliation_strings: GSK, 1250 S. Collegeville Rd, UP1200, Collegeville, PA 19426
raw_author_name: Lili Cao
raw_affiliation_strings: Molecular AI, Discovery Sciences, R\&D, AstraZeneca, Mölndal 431 83, Sweden
raw_author_name: Benedikt Frieg
raw_affiliation_strings: Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Mölndal 431 83, Sweden
raw_author_name: Vytautas Gapsys
raw_affiliation_strings: Johnson & Johnson, Beerse 2340, Belgium
raw_author_name: Hendrik Göddeke
raw_affiliation_strings: Computational Drug Discovery, Small Molecule Therapeutics & Platform Technologies, AbbVie Deutschland GmbH & Co. KG, Ludwigshafen, Germany
raw_author_name: Marco Klähn
raw_affiliation_strings: Molecular AI, Discovery Sciences, R&D, AstraZeneca, Mölndal 431 83, Sweden
raw_author_name: Sirish Kaushik Lakkaraju
raw_affiliation_strings: Discovery & Development Sciences, Bristol Myers Squibb, Princeton, NJ 08540, USA
raw_author_name: Stephanie M. Linker
raw_affiliation_strings: Merck KGaA, Frankfurter Str. 250, 64293 Darmstadt, Germany
raw_author_name: Thomas Löhr
raw_affiliation_strings: Molecular AI, Discovery Sciences, R&D, AstraZeneca, Mölndal 431 83, Sweden
raw_author_name: Aniket Magarkar
raw_affiliation_strings: Boehringer Ingelheim Pharma, GmbH & Co. KG, Biberach, Germany
raw_author_name: Sergio Pérez-Conesa
raw_affiliation_strings: Centro de Investigación Lilly S.A., Avda. de la Industria, 30, 28108 Alcobendas, Madrid, Spain
raw_author_name: Hans E. Purkey
raw_affiliation_strings: Genentech, Inc., 1 DNA Way, South San Francisco, California 94080, United States
raw_author_name: Hayk Saribekyan
raw_affiliation_strings: Deep Origin, 6000 Shoreline Ct. Ste 325, South San Francisco, CA 94080
raw_author_name: Jenke Scheen
raw_affiliation_strings: Open Molecular Software Foundation, Davis, California 95616, United States
The AI-driven Structure-enabled Antiviral Platform
raw_author_name: Christina E. M. Schindler
raw_affiliation_strings: Merck KGaA, Frankfurter Str. 250, 64293 Darmstadt, Germany
raw_author_name: Thomas Steinbrecher
raw_affiliation_strings: Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd Bldg. 06/OG07 Grenzacherstrasse 124, 4070 Basel Switzerland
raw_author_name: Chaya D. Stern
raw_affiliation_strings: Kekulai, 3965 Tynebourne Cir, San Diego, CA 92130, USA
Odyssey Therapeutics, 51 Sleeper St #800, Boston, MA 02210
raw_author_name: Patricia Suriana
raw_affiliation_strings: Genentech, Inc., 1 DNA Way, South San Francisco, California 94080, United States
raw_author_name: William C. Swope
raw_affiliation_strings: Genentech, Inc., 1 DNA Way, South San Francisco, California 94080, United States
raw_author_name: Gary Tresadern
raw_affiliation_strings: Johnson & Johnson, Beerse 2340, Belgium
raw_author_name: Lev Tsidilkovski
raw_affiliation_strings: Deep Origin, 6000 Shoreline Ct. Ste 325, South San Francisco, CA 94080
raw_author_name: Binqing Wei
raw_affiliation_strings: Genentech, Inc., 1 DNA Way, South San Francisco, California 94080, United States
raw_author_name: Alexander H. Williams
raw_affiliation_strings: GSK, 1250 S. Collegeville Rd, UP1200, Collegeville, PA 19426
raw_author_name: Yao Wu
raw_affiliation_strings: China Innovation Center of Roche (CICoR) Building 5, 371 Li Shizhen Road, Pudong, Shanghai, China
raw_author_name: Ivy Zhang
raw_affiliation_strings: Discovery & Development Sciences, Bristol Myers Squibb, Cambridge, MA 02141, USA
raw_author_name: John D. Chodera
raw_affiliation_strings: Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York NY 10065 USA
raw_author_name: James R. B. Eastwood
raw_affiliation_strings: Open Free Energy, Open Molecular Software Foundation, Davis, California 95616, United States
raw_author_name: David L. Mobley
raw_affiliation_strings: Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California, USA
raw_author_name: Irfan Alibay
raw_affiliation_strings: Open Free Energy, Open Molecular Software Foundation, Davis, California 95616, United States