{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,8]],"date-time":"2026-01-08T22:56:27Z","timestamp":1767912987886,"version":"3.49.0"},"reference-count":95,"publisher":"American Chemical Society (ACS)","issue":"16","license":[{"start":{"date-parts":[[2024,8,5]],"date-time":"2024-08-05T00:00:00Z","timestamp":1722816000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001823","name":"Ministerstvo ?kolstv?, Ml?de?e a Telov?chovy","doi-asserted-by":"publisher","award":["e-INFRA CZ (ID:90254)"],"award-info":[{"award-number":["e-INFRA CZ (ID:90254)"]}],"id":[{"id":"10.13039\/501100001823","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001824","name":"Grantov? Agentura Cesk? Republiky","doi-asserted-by":"publisher","award":["19-14886Y"],"award-info":[{"award-number":["19-14886Y"]}],"id":[{"id":"10.13039\/501100001824","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007397","name":"Univerzita Karlova v Praze","doi-asserted-by":"publisher","award":["SVV 260 666"],"award-info":[{"award-number":["SVV 260 666"]}],"id":[{"id":"10.13039\/100007397","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007543","name":"Grantov? Agentura, Univerzita Karlova","doi-asserted-by":"publisher","award":["344321"],"award-info":[{"award-number":["344321"]}],"id":[{"id":"10.13039\/100007543","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100018512","name":"Univerzita Hradec Kr?lov?","doi-asserted-by":"publisher","award":["2200\/04\/2024-2026"],"award-info":[{"award-number":["2200\/04\/2024-2026"]}],"id":[{"id":"10.13039\/100018512","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2024,8,26]]},"DOI":"10.1021\/acs.jcim.4c00809","type":"journal-article","created":{"date-parts":[[2024,8,5]],"date-time":"2024-08-05T07:49:55Z","timestamp":1722844195000},"page":"6542-6556","source":"Crossref","is-referenced-by-count":4,"title":["Streamlining NMR Chemical Shift Predictions for Intrinsically Disordered Proteins: Design of Ensembles with Dimensionality Reduction and Clustering"],"prefix":"10.1021","volume":"64","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4523-5570","authenticated-orcid":true,"given":"Michael J.","family":"Bakker","sequence":"first","affiliation":[{"name":"Faculty of Pharmacy in Hradec Kr\u00e1lov\u00e9, Charles University, Akademika Heyrovsk\u00e9ho 1203\/8, 500 05 Hradec Kr\u00e1lov\u00e9, Czech Republic"}]},{"given":"Amina","family":"Gaffour","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy in Hradec Kr\u00e1lov\u00e9, Charles University, Akademika Heyrovsk\u00e9ho 1203\/8, 500 05 Hradec Kr\u00e1lov\u00e9, Czech Republic"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1890-9082","authenticated-orcid":true,"given":"Martin","family":"Juh\u00e1s","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy in Hradec Kr\u00e1lov\u00e9, Charles University, Akademika Heyrovsk\u00e9ho 1203\/8, 500 05 Hradec Kr\u00e1lov\u00e9, Czech Republic"},{"name":"Department of Chemistry, Faculty of Science, University of Hradec Kr\u00e1lov\u00e9, Rokitansk\u00e9ho 62, 500 03 Hradec Kr\u00e1lov\u00e9, Czech Republic"}]},{"given":"Vojt\u011bch","family":"Zapletal","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy in Hradec Kr\u00e1lov\u00e9, Charles University, Akademika Heyrovsk\u00e9ho 1203\/8, 500 05 Hradec Kr\u00e1lov\u00e9, Czech Republic"}]},{"given":"Jakub","family":"Sto\u0161ek","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy in Hradec Kr\u00e1lov\u00e9, Charles University, Akademika Heyrovsk\u00e9ho 1203\/8, 500 05 Hradec Kr\u00e1lov\u00e9, Czech Republic"},{"name":"Department of Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3565-5926","authenticated-orcid":true,"given":"Lars A.","family":"Bratholm","sequence":"additional","affiliation":[{"name":"School of Chemistry, University of Bristol, Cantock\u2019s Close, BS8 1TS Bristol, U.K."}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0844-2666","authenticated-orcid":true,"given":"Jana","family":"Pavl\u00edkov\u00e1 P\u0159ececht\u011blov\u00e1","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy in Hradec Kr\u00e1lov\u00e9, Charles University, Akademika Heyrovsk\u00e9ho 1203\/8, 500 05 Hradec Kr\u00e1lov\u00e9, Czech Republic"}]}],"member":"316","published-online":{"date-parts":[[2024,8,5]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.abb.2019.07.011"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/pmic.201800061"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.3390\/ht8020008"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.3389\/fphy.2019.00010"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.3390\/life10120320"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.12688\/f1000research.20867.1"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.3390\/ijms232214050"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2017.10.008"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.3390\/cells10092254"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.RA120.015645"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/nrm1589"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.molcel.2020.05.032"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.tibs.2016.02.004"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1007\/s12038-021-00179-x"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2011.03.011"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1186\/s12964-022-00821-7"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.semcdb.2014.09.025"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.3389\/fpls.2012.00086"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2015.08.009"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-319-20164-1_14"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.3389\/fnagi.2015.00018"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2019.09.003"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1038\/nrm2203"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkh253"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2021.603639"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.3390\/life10120320"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/bs.pmbts.2020.03.001"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00971"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1007\/s00018-017-2561-6"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2018.03.002"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP01638A"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1007\/s10858-010-9400-5"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1007\/s10858-010-9433-9"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1007\/s10858-011-9478-4"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.7717\/peerj.1344"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00257"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/prot.25019"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ct300701m"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP06969C"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ct400282h"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00558"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.8b08852"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btaa742"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.8b08852"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00224"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.1c02081"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.3389\/fmolb.2019.00046"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00503"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.21105\/joss.00861"},{"key":"ref50\/cit50","first-page":"2579","volume":"9","author":"van der Maaten L.","year":"2008","journal-title":"J. Mach. Learn. Res."},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2020.02.019"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/bi025916s"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1016\/j.abb.2010.12.017"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1007\/s00702-018-1903-3"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpc.2017.01.003"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1111\/jnc.14675"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1161\/01.RES.0000264500.11888.f0"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(87)90679-6"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201603501"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/ja0350684"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00042-E"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3064"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01175"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.3389\/fmolb.2022.958175"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/ct501178z"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00429"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bts172"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/ja101645g"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1007\/s10858-007-9166-6"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC06561J"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1007\/s10858-017-0145-2"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.pc.46.100195.003413"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.7717\/peerj.277"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-007-0233-4"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1080\/00268970010018431"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(01)00581-4"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1063\/1.1674902"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1063\/1.444267"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/ja00374a017"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1007\/BF00533485"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1063\/1.1677527"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23292"},{"key":"ref85\/cit85","unstructured":"Juhas, M. https:\/\/github.com\/martinj80\/phaistos."},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2015.08.015"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3773(19990115)38:1\/2<236::AID-ANIE236>3.0.CO;2-M"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1007\/s008940100045"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2013.03.018"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1002\/pro.435"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1004686"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.3390\/ijms222011058"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.5194\/mr-2-511-2021"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.0c08702"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.3389\/fepid.2022.899655"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00809","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00809","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,8,26]],"date-time":"2024-08-26T08:11:07Z","timestamp":1724659867000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c00809"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,8,5]]},"references-count":95,"journal-issue":{"issue":"16","published-print":{"date-parts":[[2024,8,26]]}},"alternative-id":["10.1021\/acs.jcim.4c00809"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c00809","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,8,5]]}}}