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Optimizing blood-brain barrier permeation through deep reinforcement learning for de novo drug design.
Tiago Pereira
Maryam Abbasi
José Luís Oliveira
Bernardete Ribeiro
Joel Arrais
Published in:
Bioinform. (2021)
Keyphrases
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drug design
reinforcement learning
cerebral blood flow
drug discovery
protein structure prediction
protein protein interactions
learning algorithm
quantitative structure activity
machine learning
fine grained
mass spectrometry