Exploring the octanol–water partition coefficient dataset using deep learning techniques and data augmentation
Deep neural networks are potent tools for computational chemistry, but experimental feed data can limit their reach. Here the authors develop deep neural network data augmentation models to predict octanol–water partition coefficients (log P) of a variety of tautomers.
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-06-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-021-00528-9 |
| Summary: | Deep neural networks are potent tools for computational chemistry, but experimental feed data can limit their reach. Here the authors develop deep neural network data augmentation models to predict octanol–water partition coefficients (log P) of a variety of tautomers. |
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| ISSN: | 2399-3669 |