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Updated: Jan 17, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
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Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro

Published on: September 26, 2025

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一个基于图形神经网络的方法,用于从多视图数据中预测SARS-CoV-2-人类蛋白相互作用.

Sumanta Ray1,2, Syed Alberuni3, Alexander Schönhuth2

  • 1Data Science Unit, The West Bengal National University of Juridical Sciences, Kolkata, West Bengal, India.

PloS one
|September 25, 2025
PubMed
概括

这项研究引入了一个深度学习模型来预测SARS-CoV-2-人类蛋白相互作用,确定了472个高可信度链接. 这促进了COVID-19治疗的药物重新定位,通过揭示潜在的候选药物,如lenalidomide.

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Simple proteins and protein complexes contain only amino acids. In contrast, many other proteins, called conjugated proteins, covalently bond with non-protein moieties.
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