{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T23:14:11Z","timestamp":1787008451849,"version":"build-2736575974"},"reference-count":24,"publisher":"Oxford University Press (OUP)","issue":"2","license":[{"start":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T00:00:00Z","timestamp":1774224000000},"content-version":"vor","delay-in-days":22,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["62071079"],"award-info":[{"award-number":["62071079"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["62202388"],"award-info":[{"award-number":["62202388"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Hainan Normal University, Ministry of Education","award":["JSKX202203"],"award-info":[{"award-number":["JSKX202203"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,3,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The pathological aggregation of \u03b1-synuclein (\u03b1-syn) constitutes a pivotal hallmark in the progression of neurodegenerative disorders, including Parkinson\u2019s disease, underscoring the imperative need for identifying site-specific ligands. This study presents, for the first time, an advanced deep learning framework specifically designed for the prediction of molecular properties associated with \u03b1-syn. The framework integrates graph-based contextual attention mechanisms, structural feature aggregation protocols, and dual-channel feature integration, complemented by a composite regularization strategy that synergizes mean squared error minimization, Kullback\u2013Leibler divergence\u2013induced latent space regularization, and L2 norm penalization, thereby delivering outstanding predictive accuracy on the independent test dataset with MSE of 0.1812. Mechanistic insights derived from GNNExplainer analysis and molecular docking studies (PDB: 6A6B) elucidated that aromatic ring systems (benzene ring significance: 0.737) and hydrogen bond donor groups (amino group significance: 0.438) play critical roles in mediating high-affinity ligand\u2013receptor interactions through \u03c0\u2013\u03c0 stacking within the hydrophobic pocket formed by Val82 and Ala89 residues, as well as directed hydrogen bonding involving catalytic residues Ser42 and Lys45. These findings not only enhance the understanding of inhibitor mechanisms but also establish a novel framework for the preliminary screening of small-molecule therapeutics, thereby laying a rigorous groundwork for structure-guided drug optimization and rational molecular design.<\/jats:p>","DOI":"10.1093\/bib\/bbag118","type":"journal-article","created":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T12:01:16Z","timestamp":1774267276000},"source":"Crossref","is-referenced-by-count":2,"title":["Drug screening for \u03b1-synuclein aggregation inhibitors via multimodal graph neural network"],"prefix":"10.1093","volume":"27","author":[{"given":"Tingle","family":"Gu","sequence":"first","affiliation":[{"name":"School of Science, Dalian Maritime University , No. 1 Linghai Road, Dalian 116026 , Liao Ning,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zixu","family":"Ran","sequence":"additional","affiliation":[{"name":"College of Information Engineering, Northwest A&F University , No. 3 Taicheng Road, Yangling 712100 , Shanxi,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenyin","family":"Li","sequence":"additional","affiliation":[{"name":"The First Clinical College, Liaoning University of Traditional Chinese Medicine , No. 79, Chongshen East Road, Huanggu District, Shenyang 110847, Liaoning,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xudong","family":"Guo","sequence":"additional","affiliation":[{"name":"College of Information Engineering, Northwest A&F University , No. 3 Taicheng Road, Yangling 712100 , Shanxi,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bo","family":"Li","sequence":"additional","affiliation":[{"name":"Department of Dermatology, Dalian Dermatosis Hospital , ChangJiang Road 788, Dalian 116021, 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