GINCM-DTA: A graph isomorphic network with protein contact map representation for potential use against COVID-19 and Omicron subvariants BQ.1, BQ.1.1, XBB.1.5, XBB.1.16

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Guanxing Chen, Haohuai He, Lu Zhao, Qiujie Lv, Calvin Yu-Chian Chen

Published: 01 Jan 2024, Last Modified: 27 Apr 2024Expert Syst. Appl. 2024EveryoneRevisionsBibTeXCC BY-SA 4.0
Abstract: Highlights•Proposed GINCM-DTA: a novel GIN model for DTA prediction with SOTA performance.•The fine-tuned GINCM-DTA achieved excellent performance: MSE=0.026, CI=0.967.•Identified Hydralazine as a potential inhibitor to block SARS-CoV-2 infection.•Potential effective against Omicron subvariants: BQ.1, BQ.1.1, XBB.1.5, XBB.1.16.•New computational strategy for COVID-19 antiviral screening & future virus epidemics.