Computational-guided approach for identification of PI3K alpha inhibitor in the treatment of hepatocellular carcinoma by virtual screening and water map analysis

Das, Subham; Halder, Debojyoti; Jeyaprakash, R. S.

doi:10.1080/07391102.2023.2300131

Journal of Biomolecular Structure and Dynamics

2024

DOI: 10.1080/07391102.2023.2300131

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Computational-guided approach for identification of PI3K alpha inhibitor in the treatment of hepatocellular carcinoma by virtual screening and water map analysis

Subham Das,

Debojyoti Halder,

R. S. Jeyaprakash

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MVGNet: Prediction of PI3K Inhibitors Using Multitask Learning and Multiview Frameworks

Kang,

Xia,

Jiang

et al. 2024

ACS Omega

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PI3K (phosphatidylinositol 3-kinase) is an intracellular phosphatidylinositol kinase composed of a regulatory subunit, p85, and a catalytic subunit, p110. Based on the different structures of the p110 catalytic subunit, PI3K can be divided into four isoforms: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. As molecularly targeted drugs, PI3K inhibitors have demonstrated antiproliferative effects on tumor cells and can also induce cancer cell death. In this study, a multiview deep learning framework (MVGNet) is proposed, which integrates fragment-based pharmacophore information and utilizes multitask learning to capture correlation information between subtasks. This framework predicts the inhibitory activity of molecules against the four PI3K isoforms (PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ). Compared to baseline prediction models based on three traditional machine learning methods (RF, SVM, and XGBoost) and four deep learning algorithms (GAT, D-MPNN, CMPNN, and KANO), our model demonstrates superior performance. The evaluation results show that our model achieves the highest average AUC-ROC and AUC-PR values on the test set, which are 0.927 ± 0.006 and 0.980 ± 0.002, respectively. This study provides a reference for exploring the structure−activity relationship of PI3K inhibitors.

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MVGNet: Prediction of PI3K Inhibitors Using Multitask Learning and Multiview Frameworks

Kang,

Xia,

Jiang

et al. 2024

ACS Omega

View full text Add to dashboard Cite

show abstract

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Computational-guided approach for identification of PI3K alpha inhibitor in the treatment of hepatocellular carcinoma by virtual screening and water map analysis

Cited by 1 publication

References 35 publications

MVGNet: Prediction of PI3K Inhibitors Using Multitask Learning and Multiview Frameworks

MVGNet: Prediction of PI3K Inhibitors Using Multitask Learning and Multiview Frameworks

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