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Quantum chemistry structures and properties of 134 kilo molecules
Computational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size. We report computed geometric, energetic, electronic, and thermodyna...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4322582/ https://www.ncbi.nlm.nih.gov/pubmed/25977779 http://dx.doi.org/10.1038/sdata.2014.22 |
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author | Ramakrishnan, Raghunathan Dral, Pavlo O. Rupp, Matthias von Lilienfeld, O. Anatole |
author_facet | Ramakrishnan, Raghunathan Dral, Pavlo O. Rupp, Matthias von Lilienfeld, O. Anatole |
author_sort | Ramakrishnan, Raghunathan |
collection | PubMed |
description | Computational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size. We report computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of CHONF. These molecules correspond to the subset of all 133,885 species with up to nine heavy atoms (CONF) out of the GDB-17 chemical universe of 166 billion organic molecules. We report geometries minimal in energy, corresponding harmonic frequencies, dipole moments, polarizabilities, along with energies, enthalpies, and free energies of atomization. All properties were calculated at the B3LYP/6-31G(2df,p) level of quantum chemistry. Furthermore, for the predominant stoichiometry, C(7)H(10)O(2), there are 6,095 constitutional isomers among the 134k molecules. We report energies, enthalpies, and free energies of atomization at the more accurate G4MP2 level of theory for all of them. As such, this data set provides quantum chemical properties for a relevant, consistent, and comprehensive chemical space of small organic molecules. This database may serve the benchmarking of existing methods, development of new methods, such as hybrid quantum mechanics/machine learning, and systematic identification of structure-property relationships. |
format | Online Article Text |
id | pubmed-4322582 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-43225822015-05-14 Quantum chemistry structures and properties of 134 kilo molecules Ramakrishnan, Raghunathan Dral, Pavlo O. Rupp, Matthias von Lilienfeld, O. Anatole Sci Data Data Descriptor Computational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size. We report computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of CHONF. These molecules correspond to the subset of all 133,885 species with up to nine heavy atoms (CONF) out of the GDB-17 chemical universe of 166 billion organic molecules. We report geometries minimal in energy, corresponding harmonic frequencies, dipole moments, polarizabilities, along with energies, enthalpies, and free energies of atomization. All properties were calculated at the B3LYP/6-31G(2df,p) level of quantum chemistry. Furthermore, for the predominant stoichiometry, C(7)H(10)O(2), there are 6,095 constitutional isomers among the 134k molecules. We report energies, enthalpies, and free energies of atomization at the more accurate G4MP2 level of theory for all of them. As such, this data set provides quantum chemical properties for a relevant, consistent, and comprehensive chemical space of small organic molecules. This database may serve the benchmarking of existing methods, development of new methods, such as hybrid quantum mechanics/machine learning, and systematic identification of structure-property relationships. Nature Publishing Group 2014-08-05 /pmc/articles/PMC4322582/ /pubmed/25977779 http://dx.doi.org/10.1038/sdata.2014.22 Text en Copyright © 2014, Macmillan Publishers Limited http://creativecommons.org/licenses/by-nc-sa/4.0/ This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-sa/4.0/ Metadata associated with this Data Descriptor is available at http://www.nature.com/sdata/ and is released under the CC0 waiver to maximize reuse. |
spellingShingle | Data Descriptor Ramakrishnan, Raghunathan Dral, Pavlo O. Rupp, Matthias von Lilienfeld, O. Anatole Quantum chemistry structures and properties of 134 kilo molecules |
title | Quantum chemistry structures and properties of 134 kilo molecules |
title_full | Quantum chemistry structures and properties of 134 kilo molecules |
title_fullStr | Quantum chemistry structures and properties of 134 kilo molecules |
title_full_unstemmed | Quantum chemistry structures and properties of 134 kilo molecules |
title_short | Quantum chemistry structures and properties of 134 kilo molecules |
title_sort | quantum chemistry structures and properties of 134 kilo molecules |
topic | Data Descriptor |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4322582/ https://www.ncbi.nlm.nih.gov/pubmed/25977779 http://dx.doi.org/10.1038/sdata.2014.22 |
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