Relational graph convolutional networks for predicting blood-brain barrier penetration of drug molecules
Motivation: Evaluating the blood-brain barrier (BBB) permeability of drug molecules is a critical step in brain drug development. Traditional methods for the evaluation require complicated in vitro or in vivo testing. Alternatively, in silico predictions based on machine learning have proved to be a...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Oxford University Press
2022
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| Online Access: | View Fulltext in Publisher |