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Splitting chemical structure data sets for federated privacy-preserving machine learning.

, , , , , , , and . J. Cheminformatics, 13 (1): 96 (2021)

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Compound Set Enrichment: A Novel Approach to Analysis of Primary HTS Data., , , , , , and . Journal of Chemical Information and Modeling, 50 (12): 2067-2078 (2010)Relationships between Molecular Complexity, Biological Activity, and Structural Diversity., , , , and . Journal of Chemical Information and Modeling, 46 (2): 525-535 (2006)New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching., , , , , , and . Journal of Chemical Information and Modeling, 46 (2): 462-470 (2006)An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design., , , , , and . Journal of Chemical Information and Computer Sciences, 42 (4): 947-955 (2002)Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space., , , , , and . Journal of Chemical Information and Modeling, 47 (2): 325-336 (2007)Splitting chemical structure data sets for federated privacy-preserving machine learning., , , , , , , and . J. Cheminformatics, 13 (1): 96 (2021)Industry-Scale Orchestrated Federated Learning for Drug Discovery., , , , , , , , , and 37 other author(s). AAAI, page 15576-15584. AAAI Press, (2023)MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information., , , , , , , , , and 39 other author(s). J. Chem. Inf. Model., 64 (7): 2331-2344 (2024)Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data., , , and . Journal of Chemical Information and Modeling, 51 (7): 1528-1538 (2011)Sequential Superparamagnetic Clustering for Unbiased Classification of High-Dimensional Chemical Data., , , , , , and . Journal of Chemical Information and Modeling, 44 (4): 1358-1364 (2004)