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.
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
Description
ISSN:1549-960X
DOI:10.1021/acs.jcim.5c00588