What is it about?
In this work, we focused on predicting the permeability of CNS drugs to the blood brain barrier using deep learning. We developed two models to accomplish our goal - a convolutional neural network and a Fully-connected neural network.
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Why is it important?
Relying on only the SMILES representation of the molecular compounds, our models were able to achieve a competitive advantage over state-of the art models in classification tasks involving BBBP.
Perspectives
The blood brain barrier continues to remain a challenge in CNS drug development and research into drugs that can permeate the BBB is a step in the right direction.
Abena Achiaa Atwereboannah
University of Electronic Science and Technology of China
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This page is a summary of: Prediction of Drug Permeability to the Blood-Brain Barrier using Deep Learning, May 2021, ACM (Association for Computing Machinery),
DOI: 10.1145/3476779.3476797.
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