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Exposing the Limitations of Molecular Machine Learning with Activity Cliffs
[Image: see text] Machine learning has become a crucial tool in drug discovery and chemistry at large, e.g., to predict molecular properties, such as bioactivity, with high accuracy. However, activity cliffs—pairs of molecules that are highly similar in their structure but exhibit large differences...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9749029/ https://www.ncbi.nlm.nih.gov/pubmed/36456532 http://dx.doi.org/10.1021/acs.jcim.2c01073 |