{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,8]],"date-time":"2026-07-08T13:28:05Z","timestamp":1783517285234,"version":"3.55.0"},"reference-count":43,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2022,6,10]],"date-time":"2022-06-10T00:00:00Z","timestamp":1654819200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,6,10]],"date-time":"2022-06-10T00:00:00Z","timestamp":1654819200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,6,10]],"date-time":"2022-06-10T00:00:00Z","timestamp":1654819200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100002923","name":"Consejo Nacional de Investigaciones Cient?ficas y T?cnicas","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002923","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003947","name":"Universidad Nacional de La Plata","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003947","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006668","name":"Fondo para la Investigaci?n Cient?fica y Tecnol?gica","doi-asserted-by":"publisher","award":["PICT 2017-0643"],"award-info":[{"award-number":["PICT 2017-0643"]}],"id":[{"id":"10.13039\/501100006668","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006668","name":"Fondo para la Investigaci?n Cient?fica y Tecnol?gica","doi-asserted-by":"publisher","award":["PICT 2019-00984"],"award-info":[{"award-number":["PICT 2019-00984"]}],"id":[{"id":"10.13039\/501100006668","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006668","name":"Fondo para la Investigaci?n Cient?fica y Tecnol?gica","doi-asserted-by":"publisher","award":["PICT 2019-1075"],"award-info":[{"award-number":["PICT 2019-1075"]}],"id":[{"id":"10.13039\/501100006668","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006668","name":"Fondo para la Investigaci?n Cient?fica y Tecnol?gica","doi-asserted-by":"publisher","award":["PICT CATI-2021-00073"],"award-info":[{"award-number":["PICT CATI-2021-00073"]}],"id":[{"id":"10.13039\/501100006668","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,6,27]]},"DOI":"10.1021\/acs.jcim.2c00265","type":"journal-article","created":{"date-parts":[[2022,6,10]],"date-time":"2022-06-10T17:02:33Z","timestamp":1654880553000},"page":"2987-2998","source":"Crossref","is-referenced-by-count":24,"title":["iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules"],"prefix":"10.1021","volume":"62","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2258-1996","authenticated-orcid":true,"given":"Denis N.","family":"Prada Gori","sequence":"first","affiliation":[{"name":"Laboratory of Bioactive Compounds Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata (UNLP), La Plata B1900ADU, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9120-4951","authenticated-orcid":true,"given":"Manuel A.","family":"Llanos","sequence":"additional","affiliation":[{"name":"Laboratory of Bioactive Compounds Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata (UNLP), La Plata B1900ADU, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Carolina L.","family":"Bellera","sequence":"additional","affiliation":[{"name":"Laboratory of Bioactive Compounds Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata (UNLP), La Plata B1900ADU, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3178-826X","authenticated-orcid":true,"given":"Alan","family":"Talevi","sequence":"additional","affiliation":[{"name":"Laboratory of Bioactive Compounds Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata (UNLP), La Plata B1900ADU, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2819-2046","authenticated-orcid":true,"given":"Lucas N.","family":"Alberca","sequence":"additional","affiliation":[{"name":"Laboratory of Bioactive Compounds Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata (UNLP), La Plata B1900ADU, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2022,6,10]]},"reference":[{"key":"ref1\/cit1","unstructured":"Tan, P.N.; Steinbach, M.; Kumar, V. Introduction to Data Mining. Addison-Wesley Longman, Inc.: Boston, MA, 2005."},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00663"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics14020232"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.1c06633"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-07826-2"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.comtox.2018.08.003"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1093\/toxsci\/kfz189"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ci2000083"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1152"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/ci00010a010"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1109\/TIT.1982.1056489"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ci9803381"},{"key":"ref13\/cit13","unstructured":"Martin, E.; Hans-Peter, K.; J\u00f6rg, S.; Xiaowei, X. In  A Density-based Algorithm for Discovering Clusters in Large Spatial Databases with Noise, KDD-96: Proceedings of the Second International Conference on Knowledge Discovery and Data Mining; AAAI Press: Portland, Oregon, 1996; pp 226\u2013231."},{"key":"ref14\/cit14","volume-title":"Principal Component Analysis","author":"Jolliffe I. T.","year":"2002"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","unstructured":"McInnes, L.; Healy, J.; Melville, J. UMAP: Uniform Manifold Approximation and Projection for Dimension Reduction. Stat ML, 2018. arXiv:180203426. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1802.03426.","DOI":"10.21105\/joss.00861"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1007\/978-3-030-51935-3_34","volume-title":"Image and Signal Processing. Lecture Notes in Computer Science","volume":"12119","author":"Allaoui M.","year":"2020"},{"key":"ref17\/cit17","volume-title":"Encyclopedia of Biometrics","author":"Reynolds D. A.","year":"2009"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1007\/978-3-319-10584-0_8","volume-title":"Computer Vision \u2013 ECCV 2014. Lecture Notes in Computer Science","volume":"8695","author":"Evangelidis G. D.","year":"2014"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1145\/568574.568575"},{"key":"ref20\/cit20","unstructured":"MolVS: Molecule\nValidation and Standardization. https:\/\/molvs.readthedocs.io\/en\/latest\/."},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-010-9346-4"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0258-y"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","unstructured":"Button, C.; Sindelar, M.; McCallum, A. Feature Bagging: Preventing Weight Undertraining in Structured Discriminative Learning, CIIR Technical Report IR-402, University of Masschusetts, 2005.","DOI":"10.3115\/1220835.1220847"},{"key":"ref24\/cit24","first-page":"1","volume-title":"Noise Reduction in Speech Processing. Springer Topics in Signal Processing","volume":"2","author":"Benesty J.","year":"2009"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1214\/aoms\/1177732186"},{"key":"ref26\/cit26","volume-title":"Encyclopedia of Statistical Sciences","author":"Myers L.","year":"2006"},{"key":"ref27\/cit27","first-page":"168","volume":"4","author":"Karthikeyani Visalakshi N.","year":"2009","journal-title":"Int. J. Soft Comput."},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.5555\/1953048.2078195"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/0377-0427(87)90125-7"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1080\/01969727408546059"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1109\/TPAMI.1979.4766909"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1080\/03610927408827101"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.patcog.2012.07.021"},{"key":"ref34\/cit34","unstructured":"RDKit: Open-Source\nCheminformatics and Machine Learning Software. http:\/\/www.rdkit.org."},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ci00028a014"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1039\/d0cp00305k"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.5120\/18405-9674"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1080\/01621459.1963.10500845"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00136"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0686-2"},{"key":"ref42\/cit42","unstructured":"Streamlit. https:\/\/streamlit.io\/."},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/j.patcog.2019.01.046"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00265","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00265","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T07:15:20Z","timestamp":1682579720000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c00265"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,6,10]]},"references-count":43,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2022,6,27]]}},"alternative-id":["10.1021\/acs.jcim.2c00265"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c00265","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,6,10]]}}}