{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,10]],"date-time":"2026-04-10T20:36:33Z","timestamp":1775853393243,"version":"3.50.1"},"reference-count":61,"publisher":"American Chemical Society (ACS)","issue":"18","license":[{"start":{"date-parts":[[2022,9,14]],"date-time":"2022-09-14T00:00:00Z","timestamp":1663113600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,9,14]],"date-time":"2022-09-14T00:00:00Z","timestamp":1663113600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,9,14]],"date-time":"2022-09-14T00:00:00Z","timestamp":1663113600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100003768","name":"Universit? de Strasbourg","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003768","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,9,26]]},"DOI":"10.1021\/acs.jcim.2c00509","type":"journal-article","created":{"date-parts":[[2022,9,14]],"date-time":"2022-09-14T16:32:26Z","timestamp":1663173146000},"page":"4537-4548","source":"Crossref","is-referenced-by-count":16,"title":["Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for Drug Discovery"],"prefix":"10.1021","volume":"62","author":[{"given":"Yuliana","family":"Zabolotna","sequence":"first","affiliation":[{"name":"University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fanny","family":"Bonachera","sequence":"additional","affiliation":[{"name":"University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0173-5714","authenticated-orcid":true,"given":"Dragos","family":"Horvath","sequence":"additional","affiliation":[{"name":"University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Arkadii","family":"Lin","sequence":"additional","affiliation":[{"name":"University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1676-6708","authenticated-orcid":true,"given":"Gilles","family":"Marcou","sequence":"additional","affiliation":[{"name":"University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Olga","family":"Klimchuk","sequence":"additional","affiliation":[{"name":"University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1886-925X","authenticated-orcid":true,"given":"Alexandre","family":"Varnek","sequence":"additional","affiliation":[{"name":"University of Strasbourg, Laboratoire de Chemoinformatique, 4, rue B. Pascal, Strasbourg 67081, France"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2022,9,14]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2013.12.004"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2017.03.017"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/ci0200467"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1039\/c1cc12102b"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00737"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00203"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-020-00727-4"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201700689"},{"key":"ref9\/cit9","first-page":"58","volume":"25","author":"Shivanyuk A.","year":"2007","journal-title":"Chim. Oggi-Chem. Today"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.isci.2020.101681"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00675"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00173"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/co300096q"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btw523"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2013.06.013"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ci300513m"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-4-7"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00640"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1007\/s10910-012-0091-x"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00253"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty412"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4939-2269-7_18"},{"key":"ref23\/cit23","first-page":"2579","volume":"9","author":"van der Maaten L.","year":"2008","journal-title":"J. Machine Learning Res."},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-0416-x"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btx760"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1162\/089976698300017953"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1007\/BF00337288"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00650"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201400153"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201100163"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-019-00188-x"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-015-9882-z"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1109\/34.1000238"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-019-00215-x"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/minf.202100068"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00811"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00936"},{"issue":"7","key":"ref38\/cit38","first-page":"1757","volume-title":"J. Chem. Inf. Model.","volume":"52","author":"Irwin J. J.","year":"2012"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1075"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00478-9"},{"key":"ref41\/cit41","unstructured":"ChemAxon. JChem., Version 20.8.3; ChemAxon, Ltd.: Budapest, Hungary, 2020."},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201000099"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00559"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00424-9"},{"issue":"1","key":"ref45\/cit45","first-page":"e15939","volume-title":"PLoS One","volume":"6","author":"Chen C. Y.","year":"2011"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.3390\/md18040225"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky965"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gku886"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.3390\/challe5020450"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/ci2001428"},{"key":"ref51\/cit51","volume-title":"A Practical Guide to Ubuntu Linux","author":"Sobell M. G.","year":"2015"},{"key":"ref52\/cit52","unstructured":"Apache2\nSoftware Distribution (2021) Apache2 Documentation. License\nfrom https:\/\/www.apache.org\/licenses\/LICENSE-2.0. Access date: May 2021."},{"key":"ref53\/cit53","unstructured":"Anaconda\nSoftware Distribution. (2021).  Anaconda Documentation. Retrieved from https:\/\/docs.anaconda.com\/. Access date: May 2021."},{"key":"ref54\/cit54","unstructured":"jQuery\nSoftware Distribution (2021).  jQuery Documentation. Retrieved from https:\/\/jquery.com. Access date: May 2021."},{"key":"ref55\/cit55","unstructured":"Bootstrap\nSoftware Distribution (2021).  Bootstrap Documentation. Retrieved from https:\/\/getbootstrap.com. Access date: May 2021."},{"key":"ref56\/cit56","unstructured":"LifeSciences\nUnit of EPAM Systems.  EPAM Documentation. Retrieved\nfrom https:\/\/lifescience.opensource.epam.com\/ketcher\/. Accessed\nMay 2021."},{"key":"ref57\/cit57","unstructured":"JavaScript\nport of the OpenChemLib Java library.  OpenChemLib-js. Retrieved from https:\/\/github.com\/cheminfo\/openchemlib-js. Accessed May 2021."},{"key":"ref58\/cit58","unstructured":"Plotly\nTechnologies, Inc., Montreal, QC: (2015).  Collaborative\ndata science. Retrieved from https:\/\/plot.ly. Accessed May 2021."},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.33774\/chemrxiv-2021-dpbdx"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00754"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00751"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00509","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00509","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T05:04:50Z","timestamp":1682571890000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c00509"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,9,14]]},"references-count":61,"journal-issue":{"issue":"18","published-print":{"date-parts":[[2022,9,26]]}},"alternative-id":["10.1021\/acs.jcim.2c00509"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c00509","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,9,14]]}}}