Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding Affinities.
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| Title: | Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding Affinities. |
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| Authors: | Gusev F; Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.; Computational Biology Department, School of Computer Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Gutkin E; Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Gentile F; Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada.; Ottawa Institute of Systems Biology, Ottawa, Ontario K1H 8M5, Canada., Ban F; Vancouver Prostate Centre, The University of British Columbia, Vancouver, British Columbia V6H 3Z6, Canada., Koby SB; Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Li F; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Chau I; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Ackloo S; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Arrowsmith CH; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2M9, Canada., Bolotokova A; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Ghiabi P; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Gibson E; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Halabelian L; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto M5G 2C8, Canada., Houliston S; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2M9, Canada., Harding RJ; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto M5G 2C8, Canada., Hutchinson A; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Loppnau P; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Perveen S; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Seitova A; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Zeng H; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Schapira M; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2M9, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto M5G 2C8, Canada., Cherkasov A; Vancouver Prostate Centre, The University of British Columbia, Vancouver, British Columbia V6H 3Z6, Canada., Isayev O; Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.; Computational Biology Department, School of Computer Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Kurnikova MG; Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States. |
| Source: | Journal of chemical information and modeling [J Chem Inf Model] 2025 Jun 09; Vol. 65 (11), pp. 5706-5717. Date of Electronic Publication: 2025 May 25. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
| FullText | Text: Availability: 0 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 40415386 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding Affinities. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Gusev+F%22">Gusev F</searchLink>; Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.; Computational Biology Department, School of Computer Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.<br /><searchLink fieldCode="AU" term="%22Gutkin+E%22">Gutkin E</searchLink>; Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.<br /><searchLink fieldCode="AU" term="%22Gentile+F%22">Gentile F</searchLink>; Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada.; Ottawa Institute of Systems Biology, Ottawa, Ontario K1H 8M5, Canada.<br /><searchLink fieldCode="AU" term="%22Ban+F%22">Ban F</searchLink>; Vancouver Prostate Centre, The University of British Columbia, Vancouver, British Columbia V6H 3Z6, Canada.<br /><searchLink fieldCode="AU" term="%22Koby+SB%22">Koby SB</searchLink>; Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.<br /><searchLink fieldCode="AU" term="%22Li+F%22">Li F</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Chau+I%22">Chau I</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Ackloo+S%22">Ackloo S</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Arrowsmith+CH%22">Arrowsmith CH</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2M9, Canada.<br /><searchLink fieldCode="AU" term="%22Bolotokova+A%22">Bolotokova A</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Ghiabi+P%22">Ghiabi P</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Gibson+E%22">Gibson E</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Halabelian+L%22">Halabelian L</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto M5G 2C8, Canada.<br /><searchLink fieldCode="AU" term="%22Houliston+S%22">Houliston S</searchLink>; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2M9, Canada.<br /><searchLink fieldCode="AU" term="%22Harding+RJ%22">Harding RJ</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto M5G 2C8, Canada.<br /><searchLink fieldCode="AU" term="%22Hutchinson+A%22">Hutchinson A</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Loppnau+P%22">Loppnau P</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Perveen+S%22">Perveen S</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Seitova+A%22">Seitova A</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Zeng+H%22">Zeng H</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Schapira+M%22">Schapira M</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2M9, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto M5G 2C8, Canada.<br /><searchLink fieldCode="AU" term="%22Cherkasov+A%22">Cherkasov A</searchLink>; Vancouver Prostate Centre, The University of British Columbia, Vancouver, British Columbia V6H 3Z6, Canada.<br /><searchLink fieldCode="AU" term="%22Isayev+O%22">Isayev O</searchLink>; Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.; Computational Biology Department, School of Computer Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.<br /><searchLink fieldCode="AU" term="%22Kurnikova+MG%22">Kurnikova MG</searchLink>; Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22101230060%22">Journal of chemical information and modeling</searchLink> [J Chem Inf Model] 2025 Jun 09; Vol. 65 (11), pp. 5706-5717. <i>Date of Electronic Publication: </i>2025 May 25. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101230060 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-960X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499596%22">15499596 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Inf Model <i>Subsets: </i>MEDLINE |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/acs.jcim.5c00588 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 5706 Titles: – TitleFull: Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding Affinities. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Gusev F – PersonEntity: Name: NameFull: Gutkin E – PersonEntity: Name: NameFull: Gentile F – PersonEntity: Name: NameFull: Ban F – PersonEntity: Name: NameFull: Koby SB – PersonEntity: Name: NameFull: Li F – PersonEntity: Name: NameFull: Chau I – PersonEntity: Name: NameFull: Ackloo S – PersonEntity: Name: NameFull: Arrowsmith CH – PersonEntity: Name: NameFull: Bolotokova A – PersonEntity: Name: NameFull: Ghiabi P – PersonEntity: Name: NameFull: Gibson E – PersonEntity: Name: NameFull: Halabelian L – PersonEntity: Name: NameFull: Houliston S – PersonEntity: Name: NameFull: Harding RJ – PersonEntity: Name: NameFull: Hutchinson A – PersonEntity: Name: NameFull: Loppnau P – PersonEntity: Name: NameFull: Perveen S – PersonEntity: Name: NameFull: Seitova A – PersonEntity: Name: NameFull: Zeng H – PersonEntity: Name: NameFull: Schapira M – PersonEntity: Name: NameFull: Cherkasov A – PersonEntity: Name: NameFull: Isayev O – PersonEntity: Name: NameFull: Kurnikova MG IsPartOfRelationships: – BibEntity: Dates: – D: 09 M: 06 Text: 2025 Jun 09 Type: published Y: 2025 Identifiers: – Type: issn-electronic Value: 1549-960X Numbering: – Type: volume Value: 65 – Type: issue Value: 11 Titles: – TitleFull: Journal of chemical information and modeling Type: main |
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