{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,13]],"date-time":"2026-07-13T15:40:14Z","timestamp":1783957214160,"version":"3.55.0"},"reference-count":58,"publisher":"American Chemical Society (ACS)","issue":"6","license":[{"start":{"date-parts":[[2020,5,8]],"date-time":"2020-05-08T00:00:00Z","timestamp":1588896000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,5,8]],"date-time":"2020-05-08T00:00:00Z","timestamp":1588896000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,5,8]],"date-time":"2020-05-08T00:00:00Z","timestamp":1588896000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100008135","name":"California State University Long Beach","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100008135","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R25GM071538"],"award-info":[{"award-number":["R25GM071538"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2020,6,22]]},"DOI":"10.1021\/acs.jcim.9b01137","type":"journal-article","created":{"date-parts":[[2020,5,8]],"date-time":"2020-05-08T17:22:59Z","timestamp":1588958579000},"page":"3081-3092","source":"Crossref","is-referenced-by-count":22,"title":["Overcoming the Heuristic Nature of <i>k<\/i>-Means Clustering: Identification and Characterization of Binding Modes from Simulations of Molecular Recognition Complexes"],"prefix":"10.1021","volume":"60","author":[{"given":"Parker Ladd","family":"Bremer","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Danna","family":"De Boer","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Walter","family":"Alvarado","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xavier","family":"Martinez","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4081-1142","authenticated-orcid":true,"given":"Eric J.","family":"Sorin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,5,8]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/cr970328j"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2015.03.093"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1039\/C5AN01996F"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2009.01.036"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.biophys.35.040405.102134"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2004.02.024"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00514"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1261\/rna.062026.117"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2017.04.002"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1002\/bies.201000068"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.2894"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.3390\/ijms17020144"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.4172\/2167-7662.1000145"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1007\/s12551-016-0247-1"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.2174\/157340911795677602"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.3390\/molecules200713384"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-12-445"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ct700119m"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1155\/2015\/916240"},{"key":"ref20\/cit20","unstructured":"Hartmann, A. K. Practical Introduction to Clustering Data. 2016, arXiv:1602.05124. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1602.05124 (accessed April 13, 2020)."},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0210236"},{"key":"ref22\/cit22","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.21105\/joss.00205"},{"key":"ref24\/cit24","volume-title":"Encyclopedia of Statistics in Behavioral Science","author":"Wishart D.","year":"2005"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1109\/TPAMI.2002.1017616"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.patcog.2019.04.014"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0117390"},{"key":"ref28\/cit28","unstructured":"O\u2019Hara, S.; Draper, B. A. Introduction to the Bag of Features Paradigm for Image Classification and Retrieval, 2011. arXiv:1101.3354. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1101.3354."},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2007.01.186"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2019.1596836"},{"key":"ref31\/cit31","volume-title":"BIOVIA Workbook","author":"BIOVIA D. S.","year":"2007"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/elps.1150181505"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540150503"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1074\/mcp.M400159-MCP200"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10128"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-014-9720-8"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btt055"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10349"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1529\/biophysj.104.051938"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.481505"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.448118"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2019.00345"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/jm030331x"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2011.09.027"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/ci200227u"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv315"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1243\/095440605X8298"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1088\/1757-899x\/336\/1\/012017"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.5120\/ijca2019919068"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1186\/s40649-019-0064-3"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1111\/1467-9868.00293"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1016\/j.patcog.2018.05.011"},{"key":"ref57\/cit57","doi-asserted-by":"crossref","unstructured":"Liu, Y.; Li, Z.; Xiong, H.; Gao, X.; Wu, J. In  Understanding of Internal Clustering Validation Measures, IEEE International Conference on Data Mining, 2010; pp 911\u2013916.","DOI":"10.1109\/ICDM.2010.35"},{"key":"ref58\/cit58","unstructured":"Rend\u00f3n, E.; Abundez, I. M.; Gutierrez, C.; Zagal, S. D.; Arizmendi, A.; Quiroz, E. M.; Arzate, H. E. A comparison of internal and external cluster validation indexes. Proceedings of the 2011 American Conference on Applied Mathematics and the 5th WSEAS International Conference on Computer Engineering and Applications; World Scientific and Engineering Academy and Society (WSEAS): Puerto Morelos, Mexico, 2011, pp 158\u2013163."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.9b01137","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T06:50:58Z","timestamp":1682578258000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.9b01137"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,5,8]]},"references-count":58,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2020,6,22]]}},"alternative-id":["10.1021\/acs.jcim.9b01137"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.9b01137","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,5,8]]}}}