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Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World.

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第一作者: Srijit,Seal
第一单位: Broad Institute of MIT and Harvard, Cambridge, Massachusetts 02142, United States.;Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, U.K.
作者单位: Broad Institute of MIT and Harvard, Cambridge, Massachusetts 02142, United States.;Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, U.K. [1] Department of Pharmaceutical Chemistry, Bombay College of Pharmacy, Mumbai 400098, India. [2] Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, U.K. [3] Department of Computer Science and Technology, University of Cambridge, Cambridge CB3 0FD, U.K. [4] IgnotaLabs, Cambridge CB4 0GA, U.K. [5] Axiom Bio, San Francisco, California 94107, United States. [6] Broad Institute of MIT and Harvard, Cambridge, Massachusetts 02142, United States. [7] UCB Pharma U.K., Slough SL1 3WE, U.K. [8] GSK, London WC1A 1DG, U.K. [9] Novartis Biomedical Research, Cambridge, Massachusetts 02139, United States. [10] Eli Lilly & Company, Indianapolis, Indiana 46285, United States. [11] Relation Therapeutics, London NW1 3BG, U.K. [12] Non Clinical Drug Safety, Merck Inc., West Point, Pennsylvania 19486, United States. [13] AstraZeneca, Pepparedsleden 1 43183 Molndal, Sweden. [14] Toxicology Data Science, Bayer SAS Crop Science Division, Valbonne Sophia-Antipolis 06560, France. [15] Pfizer, Worldwide Research, Development and Medical, Machine Learning & Computational Sciences, Berlin 10922, Germany. [16] Recursion, London N1C 4AG, U.K. [17] Computational Drug Design, Digital Science & Innovation, Novo Nordisk US R&D, Lexington, Massachusetts 02421, United States. [18] Sanofi, Babraham Research Campus, Cambridge CB22 3AT, U.K. [19] Eli Lilly and Company, Bracknell RG12 1PU, U.K. [20] NIH/NIEHS/DTT/NICEATM, Research Triangle Park, North Carolina 27709, United States. [21] Relay Therapeutics, Cambridge, Massachusetts 02141, United States. [22] Nonclinical Safety, Collegeville Pennsylvania 19426, United States. [23] Department of Pharmaceutical Biosciences and Science for Life Laboratory, Uppsala University, Uppsala 751 24, Sweden.;Phenaros Pharmaceuticals AB, Uppsala 75239, Sweden. [24] Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, U.K.;College of Medicine and Health Sciences, Khalifa University of Science and Technology, Abu Dhabi 127788, United Arab Emirates. [25]
DOI 10.1021/acs.chemrestox.5c00033
PMID 40314361
发布时间 2025-05-23
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Chemical research in toxicology

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