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Molecular embedding-based algorithm selection in protein-ligand docking.

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Title: Molecular embedding-based algorithm selection in protein-ligand docking.
Authors: Wang JB; Division of Natural and Applied Sciences, Duke Kunshan University, 8 Duke Av., Suzhou, 215316, Jiangsu, China., Cao S; Division of Natural and Applied Sciences, Duke Kunshan University, 8 Duke Av., Suzhou, 215316, Jiangsu, China., Wu H; Division of Natural and Applied Sciences, Duke Kunshan University, 8 Duke Av., Suzhou, 215316, Jiangsu, China., Yuan Y; Machine Learning Department, Mohamed bin Zayed University of Artificial Intelligence, Building 1B, Masdar City, Abu Dhabi, UAE., Mısır M; Division of Natural and Applied Sciences, Duke Kunshan University, 8 Duke Av., Suzhou, 215316, Jiangsu, China. mustafa.misir@dukekunshan.edu.cn.
Source: Journal of cheminformatics [J Cheminform] 2026 Mar 14; Vol. 18 (1). Date of Electronic Publication: 2026 Mar 14.
Publication Type: Journal Article
Journal Info: Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946 (Print) Linking ISSN: 17582946 NLM ISO Abbreviation: J Cheminform Subsets: PubMed not MEDLINE
Database: MEDLINE Ultimate
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Header DbId: mdl
DbLabel: MEDLINE Ultimate
An: 41832536
AccessLevel: 2
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Molecular embedding-based algorithm selection in protein-ligand docking.
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  Data: <searchLink fieldCode="AU" term="%22Wang+JB%22">Wang JB</searchLink>; Division of Natural and Applied Sciences, Duke Kunshan University, 8 Duke Av., Suzhou, 215316, Jiangsu, China.<br /><searchLink fieldCode="AU" term="%22Cao+S%22">Cao S</searchLink>; Division of Natural and Applied Sciences, Duke Kunshan University, 8 Duke Av., Suzhou, 215316, Jiangsu, China.<br /><searchLink fieldCode="AU" term="%22Wu+H%22">Wu H</searchLink>; Division of Natural and Applied Sciences, Duke Kunshan University, 8 Duke Av., Suzhou, 215316, Jiangsu, China.<br /><searchLink fieldCode="AU" term="%22Yuan+Y%22">Yuan Y</searchLink>; Machine Learning Department, Mohamed bin Zayed University of Artificial Intelligence, Building 1B, Masdar City, Abu Dhabi, UAE.<br /><searchLink fieldCode="AU" term="%22Mısır+M%22">Mısır M</searchLink>; Division of Natural and Applied Sciences, Duke Kunshan University, 8 Duke Av., Suzhou, 215316, Jiangsu, China. mustafa.misir@dukekunshan.edu.cn.
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  Data: <searchLink fieldCode="JN" term="%22101516718%22">Journal of cheminformatics</searchLink> [J Cheminform] 2026 Mar 14; Vol. 18 (1). <i>Date of Electronic Publication: </i>2026 Mar 14.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22BioMed+Central%22">BioMed Central </searchLink><i>Country of Publication: </i>England <i>NLM ID: </i>101516718 <i>Publication Model: </i>Electronic <i>Cited Medium: </i>Print <i>ISSN: </i>1758-2946 (Print) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2217582946%22">17582946 </searchLink><i>NLM ISO Abbreviation: </i>J Cheminform <i>Subsets: </i>PubMed not MEDLINE
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      – Type: doi
        Value: 10.1186/s13321-026-01168-8
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      – Code: eng
        Text: English
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      – TitleFull: Molecular embedding-based algorithm selection in protein-ligand docking.
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            NameFull: Wu H
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            – D: 14
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              Text: 2026 Mar 14
              Type: published
              Y: 2026
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