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Computational mapping of productive POI-E3 ligase conformations to guide de novo degrader design: application to WEE1 and PKMYT1 PROTACs.

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Title: Computational mapping of productive POI-E3 ligase conformations to guide de novo degrader design: application to WEE1 and PKMYT1 PROTACs.
Authors: Nassar H; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle (Saale), Germany., Schmidt M; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle (Saale), Germany., Ibrahim HS; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle (Saale), Germany., Robaa D; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle (Saale), Germany., Sippl W; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle (Saale), Germany. wolfgang.sippl@pharmazie.uni-halle.de.
Source: Journal of cheminformatics [J Cheminform] 2026 Jul 24; Vol. 18 (1). Date of Electronic Publication: 2026 Jul 24.
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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  Data: Computational mapping of productive POI-E3 ligase conformations to guide de novo degrader design: application to WEE1 and PKMYT1 PROTACs.
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  Data: <searchLink fieldCode="AU" term="%22Nassar+H%22">Nassar H</searchLink>; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle (Saale), Germany.<br /><searchLink fieldCode="AU" term="%22Schmidt+M%22">Schmidt M</searchLink>; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle (Saale), Germany.<br /><searchLink fieldCode="AU" term="%22Ibrahim+HS%22">Ibrahim HS</searchLink>; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle (Saale), Germany.<br /><searchLink fieldCode="AU" term="%22Robaa+D%22">Robaa D</searchLink>; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle (Saale), Germany.<br /><searchLink fieldCode="AU" term="%22Sippl+W%22">Sippl W</searchLink>; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle (Saale), Germany. wolfgang.sippl@pharmazie.uni-halle.de.
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  Data: <searchLink fieldCode="JN" term="%22101516718%22">Journal of cheminformatics</searchLink> [J Cheminform] 2026 Jul 24; Vol. 18 (1). <i>Date of Electronic Publication: </i>2026 Jul 24.
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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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        Value: 10.1186/s13321-026-01268-5
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      – Code: eng
        Text: English
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      – TitleFull: Computational mapping of productive POI-E3 ligase conformations to guide de novo degrader design: application to WEE1 and PKMYT1 PROTACs.
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              Text: 2026 Jul 24
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