{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T17:13:14Z","timestamp":1788973994097,"version":"build-2803163510"},"reference-count":96,"publisher":"American Chemical Society (ACS)","issue":"6","license":[{"start":{"date-parts":[[2024,5,28]],"date-time":"2024-05-28T00:00:00Z","timestamp":1716854400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000781","name":"European Research Council","doi-asserted-by":"publisher","award":["101097822"],"award-info":[{"award-number":["101097822"]}],"id":[{"id":"10.13039\/501100000781","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000780","name":"European Commission","doi-asserted-by":"publisher","award":["814418"],"award-info":[{"award-number":["814418"]}],"id":[{"id":"10.13039\/501100000780","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000780","name":"European Commission","doi-asserted-by":"publisher","award":["857560"],"award-info":[{"award-number":["857560"]}],"id":[{"id":"10.13039\/501100000780","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000780","name":"European Commission","doi-asserted-by":"publisher","award":["LX22NPO5107"],"award-info":[{"award-number":["LX22NPO5107"]}],"id":[{"id":"10.13039\/501100000780","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"publisher","award":["CZ.02.1.01\/0.0\/0.0\/15 003\/0000468"],"award-info":[{"award-number":["CZ.02.1.01\/0.0\/0.0\/15 003\/0000468"]}],"id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001823","name":"Ministerstvo ?kolstv?, Ml?de?e a Telov?chovy","doi-asserted-by":"publisher","award":["CZ CZ.02.1.01\/0.0\/0.0\/17_043\/0009632"],"award-info":[{"award-number":["CZ CZ.02.1.01\/0.0\/0.0\/17_043\/0009632"]}],"id":[{"id":"10.13039\/501100001823","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001823","name":"Ministerstvo ?kolstv?, Ml?de?e a Telov?chovy","doi-asserted-by":"publisher","award":["CZ LM2018140"],"award-info":[{"award-number":["CZ LM2018140"]}],"id":[{"id":"10.13039\/501100001823","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001823","name":"Ministerstvo ?kolstv?, Ml?de?e a Telov?chovy","doi-asserted-by":"publisher","award":["CZ LM2023055"],"award-info":[{"award-number":["CZ LM2023055"]}],"id":[{"id":"10.13039\/501100001823","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001823","name":"Ministerstvo ?kolstv?, Ml?de?e a Telov?chovy","doi-asserted-by":"publisher","award":["RI LM2023069"],"award-info":[{"award-number":["RI LM2023069"]}],"id":[{"id":"10.13039\/501100001823","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["JACS Au"],"published-print":{"date-parts":[[2024,6,24]]},"DOI":"10.1021\/jacsau.4c00182","type":"journal-article","created":{"date-parts":[[2024,5,28]],"date-time":"2024-05-28T14:22:26Z","timestamp":1716906146000},"page":"2228-2245","source":"Crossref","is-referenced-by-count":10,"title":["CoVAMPnet: Comparative Markov State Analysis for Studying Effects of Drug Candidates on Disordered Biomolecules"],"prefix":"10.1021","volume":"4","author":[{"given":"S\u00e9rgio M.","family":"Marques","sequence":"first","affiliation":[{"name":"Loschmidt Laboratories, Department of Experimental Biology and RECETOX, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic"},{"name":"International Clinical Research Center, St. Anne\u2019s University Hospital Brno, Pekarska 53, Brno 656 91, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9979-4159","authenticated-orcid":true,"given":"Petr","family":"Kouba","sequence":"additional","affiliation":[{"name":"Loschmidt Laboratories, Department of Experimental Biology and RECETOX, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic"},{"name":"Czech Institute of Informatics, Robotics and Cybernetics, Czech Technical University in Prague, Jugoslavskych partyzanu 1580\/3, Dejvice, Praha 6 160 00, Czech Republic"},{"name":"Faculty of Electrical Engineering, Czech Technical University in Prague, Technicka 2, Dejvice, Praha 6 166 27, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anthony","family":"Legrand","sequence":"additional","affiliation":[{"name":"Loschmidt Laboratories, Department of Experimental Biology and RECETOX, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic"},{"name":"International Clinical Research Center, St. Anne\u2019s University Hospital Brno, Pekarska 53, Brno 656 91, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4704-3388","authenticated-orcid":true,"given":"Jiri","family":"Sedlar","sequence":"additional","affiliation":[{"name":"Czech Institute of Informatics, Robotics and Cybernetics, Czech Technical University in Prague, Jugoslavskych partyzanu 1580\/3, Dejvice, Praha 6 160 00, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lucas","family":"Disson","sequence":"additional","affiliation":[{"name":"Czech Institute of Informatics, Robotics and Cybernetics, Czech Technical University in Prague, Jugoslavskych partyzanu 1580\/3, Dejvice, Praha 6 160 00, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6279-2483","authenticated-orcid":true,"given":"Joan","family":"Planas-Iglesias","sequence":"additional","affiliation":[{"name":"Loschmidt Laboratories, Department of Experimental Biology and RECETOX, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic"},{"name":"International Clinical Research Center, St. Anne\u2019s University Hospital Brno, Pekarska 53, Brno 656 91, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zainab","family":"Sanusi","sequence":"additional","affiliation":[{"name":"Loschmidt Laboratories, Department of Experimental Biology and RECETOX, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic"},{"name":"International Clinical Research Center, St. Anne\u2019s University Hospital Brno, Pekarska 53, Brno 656 91, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Antonin","family":"Kunka","sequence":"additional","affiliation":[{"name":"Loschmidt Laboratories, Department of Experimental Biology and RECETOX, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic"},{"name":"International Clinical Research Center, St. Anne\u2019s University Hospital Brno, Pekarska 53, Brno 656 91, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7848-8216","authenticated-orcid":true,"given":"Jiri","family":"Damborsky","sequence":"additional","affiliation":[{"name":"Loschmidt Laboratories, Department of Experimental Biology and RECETOX, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic"},{"name":"International Clinical Research Center, St. Anne\u2019s University Hospital Brno, Pekarska 53, Brno 656 91, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tomas","family":"Pajdla","sequence":"additional","affiliation":[{"name":"Czech Institute of Informatics, Robotics and Cybernetics, Czech Technical University in Prague, Jugoslavskych partyzanu 1580\/3, Dejvice, Praha 6 160 00, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9358-4081","authenticated-orcid":true,"given":"Zbynek","family":"Prokop","sequence":"additional","affiliation":[{"name":"Loschmidt Laboratories, Department of Experimental Biology and RECETOX, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic"},{"name":"International Clinical Research Center, St. Anne\u2019s University Hospital Brno, Pekarska 53, Brno 656 91, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Stanislav","family":"Mazurenko","sequence":"additional","affiliation":[{"name":"Loschmidt Laboratories, Department of Experimental Biology and RECETOX, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic"},{"name":"International Clinical Research Center, St. Anne\u2019s University Hospital Brno, Pekarska 53, Brno 656 91, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Josef","family":"Sivic","sequence":"additional","affiliation":[{"name":"Czech Institute of Informatics, Robotics and Cybernetics, Czech Technical University in Prague, Jugoslavskych partyzanu 1580\/3, Dejvice, Praha 6 160 00, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6803-0340","authenticated-orcid":true,"given":"David","family":"Bednar","sequence":"additional","affiliation":[{"name":"Loschmidt Laboratories, Department of Experimental Biology and RECETOX, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic"},{"name":"International Clinical Research Center, St. Anne\u2019s University Hospital Brno, Pekarska 53, Brno 656 91, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2024,5,28]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1002\/alz.12694"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/nn.3028"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-022-00391-w"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/s41374-019-0231-z"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1134\/S0006297920090035"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.3390\/biom9040146"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.2c07708"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC04657D"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1063\/1.4916292"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26991"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.3c01095"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1063\/1.4828816"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c01154"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2221048120"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1063\/1.5011399"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-017-02388-1"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/s43588-020-00003-w"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1063\/5.0085607"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1063\/5.0158903"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-34603-z"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1063\/1.5092521"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00040"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1063\/5.0064668"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1186\/s13195-020-00663-w"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.neurobiolaging.2006.02.015"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1007\/BF03654836"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acschemneuro.1c00057"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.14283\/jpad.2016.115"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-32733-3"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.3389\/fneur.2020.00614"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1007\/s40262-017-0608-3"},{"key":"ref32\/cit32","unstructured":"A Phase 3, Multicenter, Randomized, Double-Blind,\nPlacebo-Controlled\nStudy of the Efficacy, Safety and Biomarker Effects of ALZ-801 in\nSubjects With Early Alzheimer\u2019s Disease and APOE4\/4 Genotype, ClinicalTrials.gov ID; Clinical\ntrial registration NCT04770220; https:\/\/clinicaltrials.gov\/ct2\/show\/NCT04770220 (accessed 2022\u201307\u201321)."},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1007\/s40263-017-0434-z"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1007\/s40263-018-0554-0"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00599"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-4-17"},{"key":"ref37\/cit37","volume-title":"Revision E.01","author":"Frisch M. J.","year":"2009"},{"key":"ref38\/cit38","volume-title":"AMBER 16","author":"Case D. A.","year":"2016"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gks1200"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22102"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00049"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.4067"},{"key":"ref43\/cit43","unstructured":"Swails, J.\n                      ParmEd\n                      , GitHub, Inc, 2010. https:\/\/github.com\/ParmEd\/ParmEd. (accessed 2018\u201303\u201308)."},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/ct400341p"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/7.3.385"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360221211"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/ct300418h"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2015.1032936"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1007\/s00332-019-09567-y"},{"key":"ref50\/cit50","first-page":"451","volume-title":"Proceedings of The First Mathematical and Scientific Machine Learning Conference","author":"Mardt A.","year":"2020"},{"key":"ref51\/cit51","volume-title":"Advances in Neural Information Processing Systems","volume":"30","author":"Klambauer G.","year":"2017"},{"key":"ref52\/cit52","first-page":"281","volume-title":"Proceedings of the Fifth Berkeley Symposium On Mathematical Statistics And Probability, Volume 1: Statistics","volume":"5","author":"MacQueen J.","year":"1967"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1145\/2070781.2024192"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1002\/nav.3800020109"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-030-28954-6_8"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1312.6034"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1218402110"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP05563B"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1002\/cbic.200500223"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-12874-7"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00500"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00913"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.3c04843"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01107"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1002\/bip.21543"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acschemneuro.2c00116"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/jp808914c"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2017.06.068"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1186\/s13024-023-00620-9"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1111\/j.1742-4658.2008.06862.x"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2002956117"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2015.024"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv494"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1016\/bs.mie.2018.09.011"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1007\/s10858-007-9197-z"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abb5924"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1501244"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1038\/srep15449"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-019-50825-6"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.3389\/fbioe.2020.00532"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1080\/23746149.2020.1770627"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1101\/cshperspect.a006270"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2021.108027"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2017.1291363"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2019.1632225"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2019.1614093"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00803"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/jp2050993"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1038\/nrneurol.2015.119"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1002\/ana.24454"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1038\/s41582-019-0228-7"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1002\/pro.2355"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1016\/j.neuron.2022.03.004"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbalip.2021.158980"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1038\/s43587-023-00550-7"}],"container-title":["JACS Au"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacsau.4c00182","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacsau.4c00182","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,6,24]],"date-time":"2024-06-24T04:29:54Z","timestamp":1719203394000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jacsau.4c00182"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,5,28]]},"references-count":96,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2024,6,24]]}},"alternative-id":["10.1021\/jacsau.4c00182"],"URL":"https:\/\/doi.org\/10.1021\/jacsau.4c00182","relation":{"has-preprint":[{"id-type":"doi","id":"10.1101\/2023.01.06.523007","asserted-by":"object"}]},"ISSN":["2691-3704","2691-3704"],"issn-type":[{"value":"2691-3704","type":"print"},{"value":"2691-3704","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,5,28]]}}}