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1 Ergebnisse
1
Attention Mechanism-Based Graph Neural Network Model for Ef..:
Yanling Wu
;
Kun Li
;
Menglong Li
..
doi:10.1021/acs.jcim.3c01280.s001. , 2023
Link:
https://doi.org/10.1021/acs.jcim.3c01280.s001
RT Journal T1
Attention Mechanism-Based Graph Neural Network Model for Effective Activity Prediction of SARS-CoV‑2 Main Protease Inhibitors: Application to Drug Repurposing as Potential COVID-19 Therapy
UL https://suche.suub.uni-bremen.de/peid=base-ftunivoxfordfig:oai:figshare.com:article_24558466&Exemplar=1&LAN=DE A1 Yanling Wu A1 Kun Li A1 Menglong Li A1 Xuemei Pu A1 Yanzhi Guo YR 2023 K1 Biophysics K1 Biochemistry K1 Genetics K1 Molecular Biology K1 Pharmacology K1 Biotechnology K1 Infectious Diseases K1 Virology K1 Computational Biology K1 Biological Sciences not elsewhere classified K1 Mathematical Sciences not elsewhere classified K1 Chemical Sciences not elsewhere classified K1 Information Systems not elsewhere classified K1 yields satisfactory predictions K1 molecular graphs ready K1 molecular docking simulations K1 graph neural network K1 graph isomorphism network K1 extensive literature searching K1 de novo </ K1 binding affinity values K1 graph attention network K1 2 main protease K1 18 drug hits K1 potential therapeutic effects K1 drug repurposing hub K1 effective activity prediction K1 19 therapy compared K1 unseen mpro inhibitors K1 optimal gat model K1 gat model outperforms K1 2 mpro inhibitors K1 drug repurposing provides K1 drug repurposing K1 mpro inhibitors K1 effective gat K1 2 mpro K1 inhibitory activity K1 attention mechanism K1 2 ) K1 premium drug K1 drug discovery K1 drug candidates K1 potential therapeutics K1 gat enables K1 viral replication K1 pivotal involvement K1 pharmacokinetic properties K1 inhibitory activities K1 existing drugs JF doi:10.1021/acs.jcim.3c01280.s001 LK http://dx.doi.org/https://doi.org/10.1021/acs.jcim.3c01280.s001 DO https://doi.org/10.1021/acs.jcim.3c01280.s001 SF ELIB - SuUB Bremen
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