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Exploring the octanol–water partition coefficient dataset using deep learning techniques and data augmentation
Today more and more data are freely available. Based on these big datasets deep neural networks (DNNs) rapidly gain relevance in computational chemistry. Here, we explore the potential of DNNs to predict chemical properties from chemical structures. We have selected the octanol-water partition coeff...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814212/ https://www.ncbi.nlm.nih.gov/pubmed/36697535 http://dx.doi.org/10.1038/s42004-021-00528-9 |