Published November 26, 2022
| Version v2
Dataset
Open
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field
Authors/Creators
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D'Amore, Lorenzo1
- Hahn, David F.2
- Dotson, David L.3
- Horton, Joshua, T.4
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Anwar, Jamshed5
- Craig, Ian6
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Fox, Thomas7
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Gobbi, Alberto8
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Lakkaraju, Sirish Kaushik9
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Lucas, Xavier10
- Meier, Katharina11
- Mobley, David L.12
- Narayanan, Arjun13
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Shindler, Christina E. M.14
- Swope, William C.8
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in 't Veld, Pieter J.6
- Wagner, Jeffrey15
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Xue, Bai16
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Tresadern, Gary J.2
- 1. Computational Chemistry, Janssen R&D, 45007 Toledo, Spain
- 2. Computational Chemistry, Janssen R&D, Beerse B-2340, Belgium
- 3. − The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California 95616, United States
- 4. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, U.K.
- 5. Department of Chemistry, Lancaster University, Lancaster LA1 4YW, U.K
- 6. Molecular Modeling & Drug Discovery, BASF SE, 67056 Ludwigshafen, Germany
- 7. Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co KG, 88397 Biberach/Riss, Germany
- 8. Genentech, Inc., South San Francisco, California 94080, United States
- 9. Small Molecule Drug Discovery, Bristol Myers Squibb, Princeton, New Jersey 08540, United States
- 10. Roche Pharma Research and Early Development, Therapeutic Modalities, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., 4070 Basel, Switzerland; Present Address: Monte Rosa Therapeutics AG Klybeckstrasse 191, WKL-136.3, 4057 Basel Switzerland
- 11. Computational Life Science Technology Functions, Crop Science, R&D, Bayer AG, 40789 Monheim, Germany
- 12. Departments of Pharmaceutical Sciences and Chemistry, University of California, Irvine 92617, United States
- 13. − Data and Computational Sciences, Vertex Pharmaceuticals, Boston, Massachusetts 02210, United States
- 14. Computational Chemistry & Biologics, Merck KGaA, 64293 Darmstadt, Germany
- 15. The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California 95616, United States; Chemistry Department, The University of California at Irvine, Irvine, California 92617, United States
- 16. − XtalPi Inc. Floor 3, International Biomedical Innovation Park II, Shenzhen, Guangdong 518040, China
Description
OpenFF Industry Public Dataset optimized at the (1) B3LYP-D3BJ / DZVP; (2) OpenFF-2.0.0; (3) Gaff-2.11-AM1BCC; (3) OPLS4 + default parameters; (4) OPLS4 + custom parameters.
For (1) the corresponding tar.gz archive contains (a) sdf files of the final, optimized geometries and (b) json files with molecular properties of the final step of the optimization.
For (2-4) the corresponding tar.gz archive contains sdf files of the final, optimized geometries.
Note: The optimization carried out with both OPLS4 including default and custom parameters (4) was performed using the ffld_server to include virtual sites.
Files
Additional details
Related works
- Is derived from
- Journal article: 10.1021/acs.jcim.2c01185 (DOI)