{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,6]],"date-time":"2026-03-06T01:10:00Z","timestamp":1772759400931,"version":"3.50.1"},"reference-count":50,"publisher":"American Chemical Society (ACS)","issue":"3","license":[{"start":{"date-parts":[[2021,3,4]],"date-time":"2021-03-04T00:00:00Z","timestamp":1614816000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,3,4]],"date-time":"2021-03-04T00:00:00Z","timestamp":1614816000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,3,4]],"date-time":"2021-03-04T00:00:00Z","timestamp":1614816000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100004325","name":"AstraZeneca","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100004325","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000268","name":"Research Councils UK","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100000268","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,3,22]]},"DOI":"10.1021\/acs.jcim.0c00864","type":"journal-article","created":{"date-parts":[[2021,3,4]],"date-time":"2021-03-04T10:14:17Z","timestamp":1614852857000},"page":"1444-1456","source":"Crossref","is-referenced-by-count":41,"title":["Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions"],"prefix":"10.1021","volume":"61","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9177-4241","authenticated-orcid":true,"given":"Maria-Anna","family":"Trapotsi","sequence":"first","affiliation":[{"name":"Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K."}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7271-0824","authenticated-orcid":true,"given":"Lewis H.","family":"Mervin","sequence":"additional","affiliation":[{"name":"Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, U.K."}]},{"given":"Avid M.","family":"Afzal","sequence":"additional","affiliation":[{"name":"Data Sciences & Quantitative Biology, Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, U.K."}]},{"given":"No\u00e9","family":"Sturm","sequence":"additional","affiliation":[{"name":"Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Gothenburg SE-43183, Sweden"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4970-6461","authenticated-orcid":true,"given":"Ola","family":"Engkvist","sequence":"additional","affiliation":[{"name":"Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Gothenburg SE-43183, Sweden"}]},{"given":"Ian P.","family":"Barrett","sequence":"additional","affiliation":[{"name":"Data Sciences & Quantitative Biology, Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, U.K."}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6683-7546","authenticated-orcid":true,"given":"Andreas","family":"Bender","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K."}]}],"member":"316","published-online":{"date-parts":[[2021,3,4]]},"reference":[{"key":"ref1\/cit1","volume-title":"Target Discovery and Validation","author":"Trapotsi M.","year":"2020"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2020.00296"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.1199"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1000138107"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.jprot.2011.05.011"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0098-y"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00832"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1007\/978-1-4939-8891-4_16","volume-title":"Systems Chemical Biology","author":"Byrne R.","year":"2019"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","unstructured":"Mervin, L.; Afzal, A. M.; Engkvist, O.; Bender, A. A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions. 2020, ChemRxiv:11526132.","DOI":"10.26434\/chemrxiv.11526132"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1039\/c8sc00148k"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jproteome.6b00618"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ci9800211"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2010.517832"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2009.04.003"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1080\/17460441.2017.1353494"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/jm020155c"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/psp4.12009"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1093\/gigascience\/giw014"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/J.CHEMBIOL.2018.01.015"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0403-1"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pbio.2005970"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.coisb.2018.05.004"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1039\/c5np00113g"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.2007.53"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0080999"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00670"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","unstructured":"Lapins, M.; Spjuth, O. Evaluation of Gene Expression and Phenotypic Profiling Data as Quantitative Descriptors for Predicting Drug Targets and Mechanisms of Action. 2019, bioRxiv:580654.","DOI":"10.1101\/580654"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","unstructured":"Cox, M. J.; Jaensch, S.; Van de Waeter, J.; Cougnaud, L.; Seynaeve, D.; Benalla, S.; Koo, S. J.; Van de Wyngaert, I.; Neefs, J.M.; Malkov, D.; Bittremieux, M.; Steemans, M.; Peeters, P. J.; Wegner, J. K.; Ceulemans, H.; Gustin, E.; Chong, Y. T.; G\u00f6hlmann, H. W. H. Tales of 1,008 Small Molecules: Phenomic Profiling through Live-Cell Imaging in a Panel of Reporter Cell Lines. 2020, bioRxiv:13262.","DOI":"10.1101\/2020.03.13.990093"},{"key":"ref30\/cit30","unstructured":"Simm, J.; Arany, A.; Zakeri, P.; Haber, T.; Wegner, J. K.; Chupakhin, V.; Ceulemans, H.; Moreau, Y. Macau: Scalable Bayesian Multi-Relational Factorization with Side Information Using MCMC. 2015, arXiv:1509.04610."},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0203-5"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1075"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1033"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1186\/2047-217X-1-11"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-18"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201200133"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201100028"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1049"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200290002"},{"key":"ref41\/cit41","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0281-z"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-10-225"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/ci600426e"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1007\/s11696-017-0215-7"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0686-2"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-6-32"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0175410"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.18632\/oncotarget.15687"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1016\/j.tibs.2018.06.003"},{"key":"ref51\/cit51","unstructured":"National\nCenter for Biotechnology\nInformation.\n                      PubChem Database\n                      ; Burnham Center for Chemical Genomics; p 1665."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00864","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T04:40:29Z","timestamp":1682397629000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00864"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,3,4]]},"references-count":50,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2021,3,22]]}},"alternative-id":["10.1021\/acs.jcim.0c00864"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00864","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.12571241.v1","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,3,4]]}}}