{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,28]],"date-time":"2026-03-28T03:55:11Z","timestamp":1774670111479,"version":"3.50.1"},"reference-count":103,"publisher":"American Chemical Society (ACS)","issue":"2","license":[{"start":{"date-parts":[[2025,1,6]],"date-time":"2025-01-06T00:00:00Z","timestamp":1736121600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["390540038"],"award-info":[{"award-number":["390540038"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Leibniz-Forschungsinstitut f?r Molekulare Pharmakologie"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,1,27]]},"DOI":"10.1021\/acs.jcim.4c00835","type":"journal-article","created":{"date-parts":[[2025,1,7]],"date-time":"2025-01-07T01:24:16Z","timestamp":1736213056000},"page":"528-543","source":"Crossref","is-referenced-by-count":3,"title":["Semisupervised Contrastive Learning for Bioactivity Prediction Using Cell Painting Image Data"],"prefix":"10.1021","volume":"65","author":[{"given":"David","family":"Bushiri Pwesombo","sequence":"first","affiliation":[{"name":"Research Unit Structural Chemistry and Computational Biophysics, Leibniz-Forschungsinstitut f\u00fcr Molekulare Pharmakologie, Berlin 13125, Germany"},{"name":"Institute of Chemistry, Technische Universit\u00e4t Berlin, 10623 Berlin, Germany"}]},{"given":"Carsten","family":"Beese","sequence":"additional","affiliation":[{"name":"Research Unit Structural Chemistry and Computational Biophysics, Leibniz-Forschungsinstitut f\u00fcr Molekulare Pharmakologie, Berlin 13125, Germany"}]},{"given":"Christopher","family":"Schmied","sequence":"additional","affiliation":[{"name":"Research Unit Structural Chemistry and Computational Biophysics, Leibniz-Forschungsinstitut f\u00fcr Molekulare Pharmakologie, Berlin 13125, Germany"},{"name":"EU-OPENSCREEN, Berlin 13125, Germany"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1655-0838","authenticated-orcid":true,"given":"Han","family":"Sun","sequence":"additional","affiliation":[{"name":"Research Unit Structural Chemistry and Computational Biophysics, Leibniz-Forschungsinstitut f\u00fcr Molekulare Pharmakologie, Berlin 13125, Germany"},{"name":"Institute of Chemistry, Technische Universit\u00e4t Berlin, 10623 Berlin, Germany"}]}],"member":"316","published-online":{"date-parts":[[2025,1,6]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2016.105"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-020-00117-w"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1002\/cbic.202000381"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2021.01.009"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2021.12.009"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202301955"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2018.01.015"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2105815118"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acsmedchemlett.3c00015"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1091\/mbc.E20-12-0784"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/s42003-022-03763-5"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-36829-x"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrestox.3c00086"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1186\/gb-2006-7-10-r100"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b00760"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1039\/D1CB00069A"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.ailsci.2023.100060"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00670"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1007\/s10994-019-05855-6"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1038\/s41551-022-00914-1"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-030-87589-3_58"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","unstructured":"Azizi, S.; Mustafa, B.; Ryan, F.; Beaver, Z.; Freyberg, J.; Deaton, J.; Loh, A.; Karthikesalingam, A.; Kornblith, S.; Chen, T.; Natarajan, V.; Norouzi, M. Big Self-Supervised Models Advance Medical Image Classification. In  2021 IEEE\/CVF International Conference on Computer Vision (ICCV), 2021, pp 3458\u20133468.10.1109\/ICCV48922.2021.00346.","DOI":"10.1109\/ICCV48922.2021.00346"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","unstructured":"Caron, M.; Touvron, H.; Misra, I.; Jegou, H.; Mairal, J.; Bojanowski, P.; Joulin, A. Emerging Properties in Self-Supervised Vision Transformers. In  2021 IEEE\/CVF International Conference on Computer Vision (ICCV), 2021, pp 9630\u20139640.10.1109\/ICCV48922.2021.00951.","DOI":"10.1109\/ICCV48922.2021.00951"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1101\/2023.04.28.538691"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1101\/2023.06.16.545359"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2209.07819"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1109\/TPAMI.2020.3031898"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2003.10580"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-022-04703-0"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btaa669"},{"key":"ref35\/cit35","unstructured":"National\nLibrary of Medicine\n(U.S.).  Medical Subject Headings:\nMain Headings, Sub-headings, and Cross References Used in the Index\nMedicus and the National Library of Medicine Catalog; U.S. Department of Health, Education, and Welfare, 1963."},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1001\/jama.1994.03510380059038"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkaa971"},{"key":"ref38\/cit38","unstructured":"Chen, T.; Kornblith, S.; Norouzi, M.; Hinton, G. A Simple Framework for Contrastive Learning of Visual Representations. In  Proceedings of the 37th International Conference on Machine Learning; JMLR Org, 2020."},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2004.11362"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0080999"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1093\/gigascience\/giw014"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.2083"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1038\/nm.4306"},{"key":"ref44\/cit44","unstructured":"PyImageJ: Python Wrapper for ImageJ2, 2022. https:\/\/github.com\/imagej\/pyimagej (accessed 06 24, 2022)."},{"key":"ref45\/cit45","doi-asserted-by":"publisher","unstructured":"He, K.; Zhang, X.; Ren, S.; Sun, J. Deep Residual Learning for Image Recognition. In  2016 IEEE Conference on Computer Vision and Pattern Recognition (CVPR); IEEE: Las Vegas, NV, USA, 2016, pp 770\u2013778.10.1109\/CVPR.2016.90.","DOI":"10.1109\/CVPR.2016.90"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-030-01228-1_19"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1016\/j.knosys.2022.108602"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","unstructured":"Iscen, A.; Tolias, G.; Avrithis, Y.; Chum, O. Label Propagation for Deep Semi-Supervised Learning. In  2019 IEEE\/CVF Conference on Computer Vision and Pattern Recognition (CVPR); IEEE: Long Beach, CA, USA, 2019, pp 5065\u20135074.10.1109\/CVPR.2019.00521.","DOI":"10.1109\/CVPR.2019.00521"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1016\/j.ygeno.2019.12.005"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btab286"},{"key":"ref51\/cit51","volume-title":"Advances in Neural Information Processing Systems","author":"Paszke A.","year":"2019"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2010.11929"},{"issue":"85","key":"ref53\/cit53","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1038\/s41587-019-0336-3"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.plaphy.2007.12.004"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.2298\/PIF1004349M"},{"key":"ref57\/cit57","volume-title":"StatPearls","author":"David M. N. V.","year":"2023"},{"key":"ref58\/cit58","volume-title":"LiverTox: Clinical and Research Information on Drug-Induced Liver Injury","year":"2012"},{"key":"ref59\/cit59","unstructured":"Digitoxigenin. https:\/\/go.drugbank.com\/drugs\/DB04177 (accessed 01 15, 2024)."},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.3389\/fonc.2021.684316"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.3390\/molecules21040534"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1186\/s13046-019-1242-8"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1038\/srep46134"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1016\/j.bcp.2023.115453"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1158\/0008-5472.CAN-06-0635"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1002\/yea.1284"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2021.596535"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-020-68986-0"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1007\/s11095-012-0828-z"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1016\/S0065-1281(97)80043-8"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1078\/0171-9335-00135"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2797(86)90028-1"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1091\/mbc.6.9.1215"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1111\/gtc.12881"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1002\/jssc.200401841"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1080\/02770903.2021.1993250"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.3389\/ftox.2023"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2023899118"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.3390\/ijms23105403"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1038\/s41419-020-2385-4"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1016\/j.intimp.2016.07.030"},{"key":"ref82\/cit82","unstructured":"Betahistine. https:\/\/go.drugbank.com\/drugs\/DB06698 (accessed 01 25, 2024)."},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1016\/S0005-2728(98)00029-2"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1248\/bpb.30.2173"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1089\/ham.2015.0052"},{"key":"ref86\/cit86","unstructured":"Liao, B.; Liao, J.; Liao, A.; Liao, A.; Liao, B.; Liao-Tung, S.H.; Liao-Nieng, S.; Nieng, C.; Liao-Chen, S.L.; Liao, S.Y. Method for Preventing and\/or Treating the Cardiovascular and Hepatic Diseases Induced by Hyperlipidemia Which Comprises Administered an Effective Amount of Bioflavonoids Extract Derived from Fructus Crataegus (Lipid Metabolism and Fructus Crataegus). U.S. Patent 20,060,040,911 A1, 2006. https:\/\/patents.google.com\/patent\/US20060040911A1\/en."},{"key":"ref87\/cit87","unstructured":"Kleinschroth, J.; Schachtele, C.; Hartenstein, J.; Rudolph, C.; Barth, H.; Aranda, J.; Betche, H. J. Indolocarbazole Imides and the Use Thereof. CA 2135768 A1, 1993. https:\/\/patents.google.com\/patent\/CA2135768A1\/en."},{"key":"ref88\/cit88","unstructured":"Ott, M.; Verdin, E. M.; Jung, M. Compositions and Methods for Modulating Sirtuin Activity. WO 2005062952 A2, 2005. https:\/\/patents.google.com\/patent\/WO2005062952A2\/en."},{"key":"ref89\/cit89","unstructured":"Compound Report Card. https:\/\/www.ebi.ac.uk\/chembl\/compound_report_card\/CHEMBL71492\/(accessed 01 25, 2024)."},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1021\/jm00067a017"},{"key":"ref91\/cit91","unstructured":"Nagsin, J.; Suno, M. Composition Based on a Polypharmacophore Profile for Treating Diseases Associated with Abnormal Adiponectin Levels. KR101881441B1, 2018. https:\/\/patents.google.com\/patent\/KR101881441B1\/en."},{"key":"ref92\/cit92","unstructured":"Kiessling, L. L.; Dykhuizen, E. C.; May, J. F. Inhibitors of Udp-Galactopyranose Mutase Thwart Mycobacterial Growth. U.S. Patent 20,100,056,586 A1, 2010. https:\/\/patents.google.com\/patent\/US20100056586A1\/en."},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2304.15004"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1075"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.4365"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1101\/2022.08.12.503783"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1101\/2020.08.02.233064"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-37570-1"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.2337\/diab.26.4.291"},{"key":"ref100\/cit100","unstructured":"Gal, Y.; Ghahramani, Z. Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning. In  Proceedings of The 33rd International Conference on Machine Learning; PMLR, 2016, pp 1050\u20131059."},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1038\/s41416-024-02706-7"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1016\/j.copbio.2019.12.021"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-021-01255-8"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty543"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1039\/D0RA02297G"},{"key":"ref106\/cit106","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-024-02241-6"},{"key":"ref107\/cit107","doi-asserted-by":"publisher","DOI":"10.1101\/2023.03.23.534023"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00835","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00835","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,27]],"date-time":"2025-01-27T09:15:25Z","timestamp":1737969325000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c00835"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,1,6]]},"references-count":103,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2025,1,27]]}},"alternative-id":["10.1021\/acs.jcim.4c00835"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c00835","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,1,6]]}}}