{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,13]],"date-time":"2026-04-13T11:01:09Z","timestamp":1776078069319,"version":"3.50.1"},"reference-count":69,"publisher":"American Chemical Society (ACS)","issue":"22","license":[{"start":{"date-parts":[[2022,11,7]],"date-time":"2022-11-07T00:00:00Z","timestamp":1667779200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,11,7]],"date-time":"2022-11-07T00:00:00Z","timestamp":1667779200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,11,7]],"date-time":"2022-11-07T00:00:00Z","timestamp":1667779200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100002347","name":"Bundesministerium f?r Bildung und Forschung","doi-asserted-by":"publisher","award":["EXC2180  390900677"],"award-info":[{"award-number":["EXC2180  390900677"]}],"id":[{"id":"10.13039\/501100002347","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002347","name":"Bundesministerium f?r Bildung und Forschung","doi-asserted-by":"publisher","award":["NR.2613-0"],"award-info":[{"award-number":["NR.2613-0"]}],"id":[{"id":"10.13039\/501100002347","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001655","name":"Deutscher Akademischer Austauschdienst","doi-asserted-by":"publisher","award":["91818683"],"award-info":[{"award-number":["91818683"]}],"id":[{"id":"10.13039\/501100001655","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004901","name":"Funda??o de Amparo ? Pesquisa do Estado de Minas Gerais","doi-asserted-by":"publisher","award":["APQ-01818-21"],"award-info":[{"award-number":["APQ-01818-21"]}],"id":[{"id":"10.13039\/501100004901","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001807","name":"Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo","doi-asserted-by":"publisher","award":["2021\/11205-9"],"award-info":[{"award-number":["2021\/11205-9"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003542","name":"Ministerium f?r Wissenschaft, Forschung und Kunst Baden-W?rttemberg","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003542","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,11,28]]},"DOI":"10.1021\/acs.jcim.2c01178","type":"journal-article","created":{"date-parts":[[2022,11,7]],"date-time":"2022-11-07T21:08:03Z","timestamp":1667855283000},"page":"5746-5761","source":"Crossref","is-referenced-by-count":5,"title":["Do Go Chasing Waterfalls: Enoyl Reductase (FabI) in Complex with Inhibitors Stabilizes the Tetrameric Structure and Opens Water Channels"],"prefix":"10.1021","volume":"62","author":[{"given":"Vinicius Gon\u00e7alves","family":"Maltarollo","sequence":"first","affiliation":[{"name":"Departamento de Produtos Farmac\u00eauticos, Faculdade de Farm\u00e1cia, Universidade Federal de Minas Gerais (UFMG), 31270-901 Belo Horizonte, Minas Gerais, Brazil"}]},{"given":"Ekaterina","family":"Shevchenko","sequence":"additional","affiliation":[{"name":"Institute of Pharmacy, Pharmaceutical\/Medicinal Chemistry and T\u00fcbingen Center for Academic Drug Discovery, Eberhard Karls University T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany"},{"name":"Department of Oncology and Pneumonology, Internal Medicine VIII, University Hospital T\u00fcbingen, Otfried-M\u00fcller-Stra\u00dfe 10, DE72076 T\u00fcbingen, Germany"},{"name":"T\u00fcbingen Center for Academic Drug Discovery & Development (T\u00fcCAD2), 72076 T\u00fcbingen, Germany"}]},{"given":"Igor Daniel de Miranda","family":"Lima","sequence":"additional","affiliation":[{"name":"Departamento de Bioqu\u00edmica e Imunologia, Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte, Brazil"}]},{"given":"Elio A.","family":"Cino","sequence":"additional","affiliation":[{"name":"Departamento de Bioqu\u00edmica e Imunologia, Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1952-9428","authenticated-orcid":true,"given":"Glaucio Monteiro","family":"Ferreira","sequence":"additional","affiliation":[{"name":"Department of Clinical and Toxicological Analyses, School of Pharmaceutical Sciences, University of Sao Paulo, Av Prof Lineu Prestes 580, 05508-000 S\u00e3o Paulo, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4196-4204","authenticated-orcid":true,"given":"Antti","family":"Poso","sequence":"additional","affiliation":[{"name":"Institute of Pharmacy, Pharmaceutical\/Medicinal Chemistry and T\u00fcbingen Center for Academic Drug Discovery, Eberhard Karls University T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany"},{"name":"Department of Oncology and Pneumonology, Internal Medicine VIII, University Hospital T\u00fcbingen, Otfried-M\u00fcller-Stra\u00dfe 10, DE72076 T\u00fcbingen, Germany"},{"name":"T\u00fcbingen Center for Academic Drug Discovery & Development (T\u00fcCAD2), 72076 T\u00fcbingen, Germany"},{"name":"School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, 70211 Kuopio, Finland"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6933-7590","authenticated-orcid":true,"given":"Thales","family":"Kronenberger","sequence":"additional","affiliation":[{"name":"Institute of Pharmacy, Pharmaceutical\/Medicinal Chemistry and T\u00fcbingen Center for Academic Drug Discovery, Eberhard Karls University T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany"},{"name":"Department of Oncology and Pneumonology, Internal Medicine VIII, University Hospital T\u00fcbingen, Otfried-M\u00fcller-Stra\u00dfe 10, DE72076 T\u00fcbingen, Germany"},{"name":"T\u00fcbingen Center for Academic Drug Discovery & Development (T\u00fcCAD2), 72076 T\u00fcbingen, Germany"},{"name":"School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, 70211 Kuopio, Finland"}]}],"member":"316","published-online":{"date-parts":[[2022,11,7]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1128\/CMR.00030-10"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1086\/533452"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/S1473-3099(18)30605-4"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.270.44.26538"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.biochi.2017.06.015"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/28970"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2235848100"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.01411-12"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/S0960-894X(01)00404-8"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/bi9907779"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22581"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2010.08.083"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1999.2907"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M608758200"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2012.03.013"},{"key":"ref16\/cit16","unstructured":"Nonactive-Site Mutations in S. aureus FabI That\nInduce Triclosan\nResistance | ACS Omega. https:\/\/pubs.acs.org\/doi\/10.1021\/acsomega.0c02942 (accessed 2022-05-27)."},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ar700156e"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/jm301113w"},{"key":"ref19\/cit19","unstructured":"Bryskier, A. MUT056399: Mode of Action and Mechanisms of Resistance, 2010."},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/s41564-019-0604-5"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.4155\/fmc-2016-0179"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.4018\/IJQSPR.2019100101"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1179\/1973947812Y.0000000061"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejps.2013.08.019"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.2217\/fmb.15.101"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1179\/1973947815Y.0000000075"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/pro.4252"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201900415"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/ange.201915407"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acsinfecdis.0c00437"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkn750"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2007.05.022"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9644-8"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1109\/SC.2006.54"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00302"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ct300343y"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ja407265p"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1038\/nature06522"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0153999"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00743"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.33011\/livecoms.1.1.5965"},{"key":"ref45\/cit45","author":"Wu H.","year":"2019","journal-title":"ArXiv170704659 Math Stat"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/1.4811489"},{"key":"ref47\/cit47","unstructured":"Fuzzy spectral clustering by PCCA+: application to Markov state models\nand data classification: Advances in Data Analysis and Classification:\nVol 7, No 2. https:\/\/link.springer.com\/article\/10.1007\/s11634-013-0134-6 (accessed 2021-11-29)."},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1137\/070699500"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0905466106"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2021.107906"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.RA120.013336"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-016-3192-9"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/jm4001242"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1852966"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2009.03.004"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.2174\/1568026617666170414142549"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1085\/jgp.200910373"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2017.09.084"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1002\/pro.2655"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1111\/cbdd.13686"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-28164-4"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-017-02258-w"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2021.01.003"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/acschembio.9b00895"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1038\/srep42717"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.2c00598"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1003158"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1088\/1478-3975\/8\/3\/035007"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-386931-9.00001-5"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c01178","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c01178","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T10:34:39Z","timestamp":1682418879000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c01178"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,11,7]]},"references-count":69,"journal-issue":{"issue":"22","published-print":{"date-parts":[[2022,11,28]]}},"alternative-id":["10.1021\/acs.jcim.2c01178"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c01178","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,11,7]]}}}