The pursuit of accurate predictive models of the bioactivity of small molecules
This journal is © The Royal Society of Chemistry..
Property prediction is a key interest in chemistry. For several decades there has been a continued and incremental development of mathematical models to predict properties. As more data is generated and accumulated, there seems to be more areas of opportunity to develop models with increased accuracy. The same is true if one considers the large developments in machine and deep learning models. However, along with the same areas of opportunity and development, issues and challenges remain and, with more data, new challenges emerge such as the quality and quantity and reliability of the data, and model reproducibility. Herein, we discuss the status of the accuracy of predictive models and present the authors' perspective of the direction of the field, emphasizing on good practices. We focus on predictive models of bioactive properties of small molecules relevant for drug discovery, agrochemical, food chemistry, natural product research, and related fields.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:15 |
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| Enthalten in: |
Chemical science - 15(2024), 6 vom: 07. Feb., Seite 1938-1952 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Martinez-Mayorga, Karina [VerfasserIn] |
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| Links: |
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| Themen: |
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| Anmerkungen: |
Date Revised 10.02.2024 published: Electronic-eCollection Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1039/d3sc05534e |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| 520 | |a Property prediction is a key interest in chemistry. For several decades there has been a continued and incremental development of mathematical models to predict properties. As more data is generated and accumulated, there seems to be more areas of opportunity to develop models with increased accuracy. The same is true if one considers the large developments in machine and deep learning models. However, along with the same areas of opportunity and development, issues and challenges remain and, with more data, new challenges emerge such as the quality and quantity and reliability of the data, and model reproducibility. Herein, we discuss the status of the accuracy of predictive models and present the authors' perspective of the direction of the field, emphasizing on good practices. We focus on predictive models of bioactive properties of small molecules relevant for drug discovery, agrochemical, food chemistry, natural product research, and related fields | ||
| 650 | 4 | |a Journal Article | |
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| 700 | 1 | |a López-López, Edgar |e verfasserin |4 aut | |
| 700 | 1 | |a Neme, Antonio |e verfasserin |4 aut | |
| 700 | 1 | |a Medina-Franco, José L |e verfasserin |4 aut | |
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