Prediction of blood–brain barrier and Caco-2 permeability through the Enalos Cloud Platform: combining contrastive learning and atom-attention message passing neural networks

Prediction of blood–brain barrier and Caco-2 permeability through the Enalos Cloud Platform: combining contrastive learning and atom-attention message passing neural networks

Abstract In this study, we introduce a novel approach for predicting two key drug properties, blood–brain barrier (BBB) permeability and human intestinal absorption via Caco-2 permeability. Our methodology centers around a specialized neural network, the atom transformer-based Message Passing Neural...

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Bibliographic Details
Main Authors: Nikoletta-Maria Koutroumpa, Andreas Tsoumanis, Haralambos Sarimveis, Iseult Lynch, Georgia Melagraki, Antreas Afantitis
Format: Article
Language:English
Published: BMC 2025-05-01
Series:Journal of Cheminformatics
Subjects:
Message-passing neural networks
Attention mechanism
Molecular property prediction
Blood–brain barrier (BBB) permeability
Intestinal barrier permeability
Caco-2 intestinal cells
Online Access:https://doi.org/10.1186/s13321-025-01007-2
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https://doi.org/10.1186/s13321-025-01007-2

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