Emin : A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability
Predicting the synthesizability of a new molecule remains an unsolved challenge that chemists have long tackled with heuristic approaches. Here, we report a new method for predicting synthesizability using a simple yet accurate thermochemical descriptor. We introduce Emin, the energy difference between a molecule and its lowest energy constitutional isomer, as a synthesizability predictor that is accurate, physically meaningful, and first-principles based. We apply Emin to 134,000 molecules in the QM9 data set and find that Emin is accurate when used alone and reduces incorrect predictions of "synthesizable" by up to 52% when used to augment commonly used prediction methods. Our work illustrates how first-principles thermochemistry and heuristic approximations for molecular stability are complementary, opening a new direction for synthesizability prediction methods.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:64 |
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| Enthalten in: |
Journal of chemical information and modeling - 64(2024), 4 vom: 26. Feb., Seite 1277-1289 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Lee, Andrew S [VerfasserIn] |
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| Anmerkungen: |
Date Completed 27.02.2024 Date Revised 27.02.2024 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1021/acs.jcim.3c01583 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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NLM368495469 |
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| 520 | |a Predicting the synthesizability of a new molecule remains an unsolved challenge that chemists have long tackled with heuristic approaches. Here, we report a new method for predicting synthesizability using a simple yet accurate thermochemical descriptor. We introduce Emin, the energy difference between a molecule and its lowest energy constitutional isomer, as a synthesizability predictor that is accurate, physically meaningful, and first-principles based. We apply Emin to 134,000 molecules in the QM9 data set and find that Emin is accurate when used alone and reduces incorrect predictions of "synthesizable" by up to 52% when used to augment commonly used prediction methods. Our work illustrates how first-principles thermochemistry and heuristic approximations for molecular stability are complementary, opening a new direction for synthesizability prediction methods | ||
| 650 | 4 | |a Journal Article | |
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| 700 | 1 | |a Ward, Logan |e verfasserin |4 aut | |
| 700 | 1 | |a Foster, Ian |e verfasserin |4 aut | |
| 700 | 1 | |a Curtiss, Larry |e verfasserin |4 aut | |
| 700 | 1 | |a Assary, Rajeev S |e verfasserin |4 aut | |
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