{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,10]],"date-time":"2026-02-10T18:50:20Z","timestamp":1770749420426,"version":"3.50.0"},"reference-count":77,"publisher":"American Chemical Society (ACS)","issue":"4","license":[{"start":{"date-parts":[[2025,2,7]],"date-time":"2025-02-07T00:00:00Z","timestamp":1738886400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,2,7]],"date-time":"2025-02-07T00:00:00Z","timestamp":1738886400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,2,7]],"date-time":"2025-02-07T00:00:00Z","timestamp":1738886400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001724","name":"International Foundation for Science","doi-asserted-by":"publisher","award":["5198\/1"],"award-info":[{"award-number":["5198\/1"]}],"id":[{"id":"10.13039\/501100001724","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,2,24]]},"DOI":"10.1021\/acs.jcim.4c02059","type":"journal-article","created":{"date-parts":[[2025,2,7]],"date-time":"2025-02-07T05:18:46Z","timestamp":1738905526000},"page":"2038-2051","source":"Crossref","is-referenced-by-count":2,"title":["Discovery of a Noncompetitive Open-Flap Selective Inhibitor of Plasmepsin II with Antiplasmodial Activity"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4776-6017","authenticated-orcid":true,"given":"Pedro A.","family":"Valiente","sequence":"first","affiliation":[{"name":"Centro de Estudios de Prote\u00ednas (CEP), Facultad de Biolog\u00eda, Universidad de La Habana, Calle 25 #455% J e I, Plaza de la Revoluci\u00f3n, CP 10400 La Habana, Cuba"}]},{"given":"Yasel","family":"Guerra","sequence":"additional","affiliation":[{"name":"Grupo de Bio-Quimioinform\u00e1tica, Facultad de Ingenier\u00eda y Ciencias Aplicadas, Universidad de Las Am\u00e9ricas, Campus UDLAPARK, V\u00eda a Nay\u00f3n, Quito 170124, Ecuador"},{"name":"Ingenier\u00eda en Biotecnolog\u00eda, Facultad de Ingenier\u00eda y Ciencias Aplicadas, Universidad de Las Am\u00e9ricas, Campus UDLAPARK, V\u00eda a Nay\u00f3n, Quito 170124, Ecuador"}]},{"given":"Maarten G.","family":"Wolf","sequence":"additional","affiliation":[{"name":"Biomolecular Chemistry Group, Theoretical and Computational Biophysics Department, Max Planck Institute for Multidisciplinary Sciences (Fa\u00dfberg-Campus), Am Fa\u00dfberg 11, 37077 G\u00f6ttingen, Germany"}]},{"given":"Isel","family":"Pascual","sequence":"additional","affiliation":[{"name":"Centro de Estudios de Prote\u00ednas (CEP), Facultad de Biolog\u00eda, Universidad de La Habana, Calle 25 #455% J e I, Plaza de la Revoluci\u00f3n, CP 10400 La Habana, Cuba"}]},{"given":"Enrique","family":"Rudi\u00f1o-Pi\u00f1era","sequence":"additional","affiliation":[{"name":"Departamento de Medicina Molecular y Bioprocesos, Instituto de Biotecnolog\u00eda, UNAM, Av. Universidad 2001, Chamilpa, 62210 Cuernavaca, Morelos, M\u00e9xico"}]},{"given":"Isabelle","family":"Florent","sequence":"additional","affiliation":[{"name":"D\u00e9partement Adaptations du Vivant (AVIV), Mol\u00e9cules de Communication et Adaptation des Microorganismes (MCAM, UMR 7245 CNRS), Mus\u00e9um National d\u2019Histoire Naturelle (MNHN), CP 52, 57 rue Cuvier, 75231 Cedex 05 Paris, France"}]},{"given":"Tirso","family":"Pons","sequence":"additional","affiliation":[{"name":"Structural Biology and Biocomputing Programme, Spanish National Cancer Research Centre (CNIO), C. de Melchor Fern\u00e1ndez Almagro, 3, Fuencarral-El Pardo, 28029 Madrid, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8148-5334","authenticated-orcid":true,"given":"Gerrit","family":"Groenhof","sequence":"additional","affiliation":[{"name":"Biomolecular Chemistry Group, Theoretical and Computational Biophysics Department, Max Planck Institute for Multidisciplinary Sciences (Fa\u00dfberg-Campus), Am Fa\u00dfberg 11, 37077 G\u00f6ttingen, Germany"},{"name":"Department of Chemistry and NanoScience Center, University of Jyvaskyla, Survontie 9c, 40500 Jyvaskyla, Finland"}]}],"member":"316","published-online":{"date-parts":[[2025,2,7]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1184785"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/med.20082"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1007\/s00018-007-7102-2"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1155\/2011\/657483"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/S1471-4922(01)02037-2"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/j.1460-2075.1994.tb06263.x"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M409740200"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0601876103"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/bi034131z"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.93.19.10034"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444902014695"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(03)00036-6"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M501519200"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200600223"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.9b00184"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.9b01622"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/jm050463l"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2005.11.003"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21566"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22105"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22068"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/jp991997z"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ja0469378"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2006.03.021"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2004.01.003"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1002\/pro.5560070314"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2003.12.004"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340170408"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.1996.10508874"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.1996.10508888"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1000480"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1110\/ps.25801"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2005.06.015"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/jm901137j"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbagen.2018.09.015"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0904214106"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1038\/nrd1129"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.90.14.6796"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1002\/pro.5560040516"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1126\/science.2493678"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2024.10.051"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/jz501780a"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/bi0498252"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2004.08.018"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/S1074-5521(99)89004-8"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c00834"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1186\/s12936-019-2716-z"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1016\/j.pharmthera.2012.01.001"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1111\/bph.15959"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejphar.2017.01.002"},{"issue":"4","key":"ref52\/cit52","first-page":"666","volume":"33","author":"Duran-Lengua M.","year":"2014","journal-title":"Latin American Journal of Pharmacy"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1993.1626"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200600223"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1110\/ps.062416606"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/gzp040"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ct700301q"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22711"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1063\/1.448118"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130805"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"ref65\/cit65","doi-asserted-by":"crossref","unstructured":"Buneman, O. Computer simulation using particles (RW Hockney and JW Eastwood). Society for Industrial and Applied Mathematics, 1983.","DOI":"10.1137\/1025102"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22102"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkh381"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-010-9352-6"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M501519200"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1016\/0014-5793(94)00940-6"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/jm061169b"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1126\/science.781840"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.16.6.710"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1016\/0022-1759(83)90303-4"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c02059","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c02059","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,2,24]],"date-time":"2025-02-24T09:19:32Z","timestamp":1740388772000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c02059"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,2,7]]},"references-count":77,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2025,2,24]]}},"alternative-id":["10.1021\/acs.jcim.4c02059"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c02059","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,2,7]]}}}