E2CB2former: Effecitve and Explainable Transformer for CB2 Receptor Ligand Activity Prediction Article Swipe

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Jiacheng Xie , Yuqi Ji , Linghuan Zeng , Xi Xiao , Gaofei Chen , Lijing Zhu , Joyanta Jyoti Mondal , Jiansheng Chen · YOU? · · 2025 · Open Access · · DOI: https://doi.org/10.48550/arxiv.2502.12186

Accurate prediction of CB2 receptor ligand activity is pivotal for advancing drug discovery targeting this receptor, which is implicated in inflammation, pain management, and neurodegenerative conditions. Although conventional machine learning and deep learning techniques have shown promise, their limited interpretability remains a significant barrier to rational drug design. In this work, we introduce CB2former, a framework that combines a Graph Convolutional Network with a Transformer architecture to predict CB2 receptor ligand activity. By leveraging the Transformer's self attention mechanism alongside the GCN's structural learning capability, CB2former not only enhances predictive performance but also offers insights into the molecular features underlying receptor activity. We benchmark CB2former against diverse baseline models including Random Forest, Support Vector Machine, K Nearest Neighbors, Gradient Boosting, Extreme Gradient Boosting, Multilayer Perceptron, Convolutional Neural Network, and Recurrent Neural Network and demonstrate its superior performance with an R squared of 0.685, an RMSE of 0.675, and an AUC of 0.940. Moreover, attention weight analysis reveals key molecular substructures influencing CB2 receptor activity, underscoring the model's potential as an interpretable AI tool for drug discovery. This ability to pinpoint critical molecular motifs can streamline virtual screening, guide lead optimization, and expedite therapeutic development. Overall, our results showcase the transformative potential of advanced AI approaches exemplified by CB2former in delivering both accurate predictions and actionable molecular insights, thus fostering interdisciplinary collaboration and innovation in drug discovery.

Type

preprint

Language

en

Landing Page

http://arxiv.org/abs/2502.12186

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https://arxiv.org/pdf/2502.12186

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green

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10

OpenAlex ID

https://openalex.org/W4407759237

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OpenAlex ID

https://openalex.org/W4407759237

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DOI

https://doi.org/10.48550/arxiv.2502.12186

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Title

E2CB2former: Effecitve and Explainable Transformer for CB2 Receptor Ligand Activity Prediction

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Type

preprint

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Language

en

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Publication year

2025

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Publication date

2025-02-15

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Authors

Jiacheng Xie, Yuqi Ji, Linghuan Zeng, Xi Xiao, Gaofei Chen, Lijing Zhu, Joyanta Jyoti Mondal, Jiansheng Chen

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Landing page

https://arxiv.org/abs/2502.12186

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https://arxiv.org/pdf/2502.12186

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Yes

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green

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https://arxiv.org/pdf/2502.12186

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Concepts

Transformer, Computer science, Chemistry, Business, Engineering, Electrical engineering, Voltage

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0

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Related works (count)

10

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