Skip to content
Log in
#graph neural networks Open access

Bridging the antiviral drug design gap: a combined machine learning and QSAR approach for drug repurposing of host kinase inhibitors

Rand Shahin Yusra Azzam S. Azzam
Aug 2026 · Network Modeling Analysis in Health Informatics and Bioinformatics · 89 references
Computational Drug Discovery Methods

Abstract

Abstract Viral outbreaks combined with rapid emergence of mutated viruses have highlighted an urging need for accelerating antiviral drug discovery pipelines. Unfortunately, current drug discovery remains stuck to conventional methods which are slow especially during pandemics. In this article, we present a literature-based synthesis of an integrative machine learning (ML) guided QSAR framework that unifies ligand-based, structure-based, and systems biology approaches towards the aim of generating a host directed antiviral repurposing strategy. Moreover, a modern ML enhanced QSAR modeling strategy is proposed to target host directed therapeutics (HDTs), particularly the host kinase enzymes. The proposed framework integrates molecular descriptor modeling, ensemble learning methods (e.g., RF, gradient boosting), graph neural networks (GNNs), and multi-omics target prioritization to outline a predictive antiviral repurposing model. This structured workflow encompasses dataset assembly, descriptor generation, model training, virtual screening, and experimental validation as sequential stages to guide, rather than as a pipeline that has itself been built or independently validated here, translational deployment. The review is illustrated through a retrospective narrative synthesis of four independently published, clinically relevant repurposed HDTs, namely Baricitinib, Lapatinib, Bemcentinib, and Sunitinib. These published case studies, drawn from the primary literature, exemplify how AI/ML-enhanced QSAR and network-based approaches have been used elsewhere to identify active antiviral kinase inhibitors; they are presented here as illustrative evidence of feasibility of such a computational pipeline. Thus, the AI guided repurposing of host kinase inhibitors offers a systematically accelerated strategy to bridge the drug design gap, with the potential for faster therapeutic deployment against viral threats pending prospective, harmonized validation.

DOI
View source

Similar papers

#graph neural networks Oct 2026

Locality-Preserving Graph Laplacian Manifold Learning Based Model Predictive Control for Three-Phase Inverters

This article presents a model predictive control (MPC) strategy for three-phase inverters based on locality preserving projections (LPPs). Unlike conventional machine learning–based MPC approaches that rely on predefined or high-dimensional input features, the proposed LPP-MPC automatically extracts compact, informative representations by preserving the data’s intrinsic geometric structure. This dimensionality reduction enables fast linear control-law evaluation with computational complexity O(1), making the controller well-suited for real-time implementation. Experimental results demonstrate that the LPP-MPC achieves lower total harmonic distortion (THD) and reduced tracking error compared to quadratic-programming MPC under both linear and nonlinear load conditions, and the proposed controller maintains consistently lower THD throughout load transients than other methods such as two-degree-of-freedom MPC. Compared to existing model-free MPC and deep learning neural network, the LPP-MPC has the lowest THD and root mean square error with the least computational time owing to its efficient linear structure and strong generalization capability.

Jianwu Zeng, Lizheng Cheng, V. Winstead et al. · 1 citation

Related blog posts