ACD/Structure Elucidator: 20 Years in the History of Development
The first methods associated with the Computer-Assisted Structure Elucidation (CASE) of small molecules were published over fifty years ago when spectroscopy and computer science were both in their infancy. The incredible leaps in both areas of technology could not have been envisaged at that time,...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-11-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/26/21/6623 |
| _version_ | 1827678018554822656 |
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| author | Mikhail Elyashberg Antony Williams |
| author_facet | Mikhail Elyashberg Antony Williams |
| author_sort | Mikhail Elyashberg |
| collection | DOAJ |
| description | The first methods associated with the Computer-Assisted Structure Elucidation (CASE) of small molecules were published over fifty years ago when spectroscopy and computer science were both in their infancy. The incredible leaps in both areas of technology could not have been envisaged at that time, but both have enabled CASE expert systems to achieve performance levels that in their present state can outperform many scientists in terms of speed to solution. The computer-assisted analysis of enormous matrices of data exemplified 1D and 2D high-resolution NMR spectroscopy datasets can easily solve what just a few years ago would have been deemed to be complex structures. While <i>not</i> a panacea, the application of such tools can provide support to even the most skilled spectroscopist. By this point the structures of a great number of molecular skeletons, including hundreds of complex natural products, have been elucidated using such programs. At this juncture, the expert system ACD/Structure Elucidator is likely the most advanced CASE system available and, being a commercial software product, is installed and used in many organizations. This article will provide an overview of the research and development required to pursue the lofty goals set almost two decades ago to facilitate highly automated approaches to solving complex structures from analytical spectroscopy data, using NMR as the primary data-type. |
| first_indexed | 2024-03-10T05:55:45Z |
| format | Article |
| id | doaj.art-4aac7b3b81d8474f89c62fb1abe42766 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T05:55:45Z |
| publishDate | 2021-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-4aac7b3b81d8474f89c62fb1abe427662023-11-22T21:24:05ZengMDPI AGMolecules1420-30492021-11-012621662310.3390/molecules26216623ACD/Structure Elucidator: 20 Years in the History of DevelopmentMikhail Elyashberg0Antony Williams1Advanced Chemistry Development, Moscow Department, 6 Akademik Bakulev Street, 117513 Moscow, RussiaChemConnector, 513 Chestnut Grove Court, Wake Forest, NC 27587, USAThe first methods associated with the Computer-Assisted Structure Elucidation (CASE) of small molecules were published over fifty years ago when spectroscopy and computer science were both in their infancy. The incredible leaps in both areas of technology could not have been envisaged at that time, but both have enabled CASE expert systems to achieve performance levels that in their present state can outperform many scientists in terms of speed to solution. The computer-assisted analysis of enormous matrices of data exemplified 1D and 2D high-resolution NMR spectroscopy datasets can easily solve what just a few years ago would have been deemed to be complex structures. While <i>not</i> a panacea, the application of such tools can provide support to even the most skilled spectroscopist. By this point the structures of a great number of molecular skeletons, including hundreds of complex natural products, have been elucidated using such programs. At this juncture, the expert system ACD/Structure Elucidator is likely the most advanced CASE system available and, being a commercial software product, is installed and used in many organizations. This article will provide an overview of the research and development required to pursue the lofty goals set almost two decades ago to facilitate highly automated approaches to solving complex structures from analytical spectroscopy data, using NMR as the primary data-type.https://www.mdpi.com/1420-3049/26/21/6623Nuclear Magnetic Resonance (NMR)computer-assisted structure elucidation (CASE)structure elucidationNMR prediction |
| spellingShingle | Mikhail Elyashberg Antony Williams ACD/Structure Elucidator: 20 Years in the History of Development Molecules Nuclear Magnetic Resonance (NMR) computer-assisted structure elucidation (CASE) structure elucidation NMR prediction |
| title | ACD/Structure Elucidator: 20 Years in the History of Development |
| title_full | ACD/Structure Elucidator: 20 Years in the History of Development |
| title_fullStr | ACD/Structure Elucidator: 20 Years in the History of Development |
| title_full_unstemmed | ACD/Structure Elucidator: 20 Years in the History of Development |
| title_short | ACD/Structure Elucidator: 20 Years in the History of Development |
| title_sort | acd structure elucidator 20 years in the history of development |
| topic | Nuclear Magnetic Resonance (NMR) computer-assisted structure elucidation (CASE) structure elucidation NMR prediction |
| url | https://www.mdpi.com/1420-3049/26/21/6623 |
| work_keys_str_mv | AT mikhailelyashberg acdstructureelucidator20yearsinthehistoryofdevelopment AT antonywilliams acdstructureelucidator20yearsinthehistoryofdevelopment |