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Feature importance correlation from machine learning indicates functional relationships between proteins and similar compound binding characteristics
Machine learning is widely applied in drug discovery research to predict molecular properties and aid in the identification of active compounds. Herein, we introduce a new approach that uses model-internal information from compound activity predictions to uncover relationships between target protein...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8270985/ https://www.ncbi.nlm.nih.gov/pubmed/34244588 http://dx.doi.org/10.1038/s41598-021-93771-y |