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Exploring Dimensionality Reduction Techniques for Deep Learning Driven QSAR Models of Mutagenicity.

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第一作者： Alexander D,Kalian

第一单位： Department of Nutritional Sciences, King's College London, Franklin-Wilkins Building, 150 Stamford St., London SE1 9NH, UK.

作者： Alexander D,Kalian ^[1] ; Emilio,Benfenati ^[2] ; Olivia J,Osborne ^[3] ; David,Gott ^[3] ; Claire,Potter ^[3] ; Jean-Lou C M,Dorne ^[4] ; Miao,Guo ^[5] ; Christer,Hogstrand ^[6]

作者单位： Department of Nutritional Sciences, King's College London, Franklin-Wilkins Building, 150 Stamford St., London SE1 9NH, UK. ^[1] Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy. ^[2] Food Standards Agency, 70 Petty France, London SW1H 9EX, UK. ^[3] European Food Safety Authority (EFSA), Via Carlo Magno 1A, 43126 Parma, Italy. ^[4] Department of Engineering, King's College London, Strand Campus, Strand, London WC2R 2LS, UK. ^[5] Department of Analytical, Environmental and Forensic Sciences, King's College London, Franklin-Wilkins Building, 150 Stamford St., London SE1 9NH, UK. ^[6]

关键词 QSAR autoencoder cheminformatics deep learning dimensionality reduction grid search hyperparameter optimisation locally linear embedding mutagenicity principal component analysis

DOI 10.3390/toxics11070572

PMID 37505541

发布时间 2023-08-01

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