{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,16]],"date-time":"2026-06-16T23:14:04Z","timestamp":1781651644621,"version":"3.54.5"},"reference-count":76,"publisher":"American Chemical Society (ACS)","issue":"1","license":[{"start":{"date-parts":[[2020,12,15]],"date-time":"2020-12-15T00:00:00Z","timestamp":1607990400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,12,15]],"date-time":"2020-12-15T00:00:00Z","timestamp":1607990400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,12,15]],"date-time":"2020-12-15T00:00:00Z","timestamp":1607990400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100007801","name":"Fundaci?n S?neca","doi-asserted-by":"publisher","award":["20524\/PDC\/18"],"award-info":[{"award-number":["20524\/PDC\/18"]}],"id":[{"id":"10.13039\/100007801","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007801","name":"Fundaci?n S?neca","doi-asserted-by":"publisher","award":["20988\/PI\/18"],"award-info":[{"award-number":["20988\/PI\/18"]}],"id":[{"id":"10.13039\/100007801","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003329","name":"Ministerio de Econom?a y Competitividad","doi-asserted-by":"publisher","award":["CTQ2017-87974-R"],"award-info":[{"award-number":["CTQ2017-87974-R"]}],"id":[{"id":"10.13039\/501100003329","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,1,25]]},"DOI":"10.1021\/acs.jcim.0c00463","type":"journal-article","created":{"date-parts":[[2020,12,15]],"date-time":"2020-12-15T18:51:43Z","timestamp":1608058303000},"page":"467-480","source":"Crossref","is-referenced-by-count":12,"title":["Combined Structure and Ligand-Based Design of Selective Acetylcholinesterase Inhibitors"],"prefix":"10.1021","volume":"61","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4468-7898","authenticated-orcid":true,"given":"Horacio","family":"P\u00e9rez-S\u00e1nchez","sequence":"first","affiliation":[{"name":"Structural Bioinformatics and High Performance Computing Group (BIO-HPC), Universidad Cat\u00f3lica San Antonio de Murcia (UCAM), Campus de los Jer\u00f3nimos, Guadalupe 30107, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Helena","family":"den Haan","sequence":"additional","affiliation":[{"name":"Structural Bioinformatics and High Performance Computing Group (BIO-HPC), Universidad Cat\u00f3lica San Antonio de Murcia (UCAM), Campus de los Jer\u00f3nimos, Guadalupe 30107, Spain"},{"name":"Parque Tecnol\u00f3gico de Fuente \u00c1lamo, Villapharma Research, Ctra. El Estrecho-Lobosillo, Km. 2,5- Av. Azul, 30320 Fuente \u00c1lamo de Murcia, Murcia, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3141-1086","authenticated-orcid":true,"given":"Alfonso","family":"P\u00e9rez-Garrido","sequence":"additional","affiliation":[{"name":"Structural Bioinformatics and High Performance Computing Group (BIO-HPC), Universidad Cat\u00f3lica San Antonio de Murcia (UCAM), Campus de los Jer\u00f3nimos, Guadalupe 30107, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jorge","family":"Pe\u00f1a-Garc\u00eda","sequence":"additional","affiliation":[{"name":"Structural Bioinformatics and High Performance Computing Group (BIO-HPC), Universidad Cat\u00f3lica San Antonio de Murcia (UCAM), Campus de los Jer\u00f3nimos, Guadalupe 30107, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8759-1074","authenticated-orcid":true,"given":"Sandipan","family":"Chakraborty","sequence":"additional","affiliation":[{"name":"Amity Institute of Biotechnology, Amity University, Kolkata 700135, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ilkay","family":"Erdogan Orhan","sequence":"additional","affiliation":[{"name":"Department of Pharmacognosy, Faculty of Pharmacy, Gazi University, 06330 Ankara, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5850-9841","authenticated-orcid":true,"given":"Fatma Sezer","family":"Senol Deniz","sequence":"additional","affiliation":[{"name":"Department of Pharmacognosy, Faculty of Pharmacy, Gazi University, 06330 Ankara, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jos\u00e9 Manuel","family":"Villalgordo","sequence":"additional","affiliation":[{"name":"Parque Tecnol\u00f3gico de Fuente \u00c1lamo, Villapharma Research, Ctra. El Estrecho-Lobosillo, Km. 2,5- Av. Azul, 30320 Fuente \u00c1lamo de Murcia, Murcia, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,12,15]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/0896-6273(91)90052-2"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1126\/science.1132813"},{"key":"ref3\/cit3","first-page":"3336","volume":"17","author":"Sandipan C.","year":"2017","journal-title":"Curr. Top. Med. Chem."},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1097\/WAD.0b013e318231e6c7"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.90.20.9649"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.arr.2011.06.005"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1002\/gps.2644"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/ng1943"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1001\/jama.2010.574"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1124\/pr.54.3.469"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/nrd3505"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/S0896-6273(03)00259-9"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijdevneu.2004.07.013"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1523\/JNEUROSCI.4363-10.2010"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1523\/JNEUROSCI.2361-07.2007"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1111\/j.1471-4159.1983.tb11311.x"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.3389\/fimmu.2017.01489"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/S0896-6273(00)80108-7"},{"key":"ref19\/cit19","volume-title":"Alzheimer Disease","author":"Geula C.","year":"1993"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1136\/jnnp.66.2.137"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1006\/jsbi.2000.4274"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1111\/j.1471-4159.2004.02895.x"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/S0925-4439(00)00040-5"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1126\/science.7046051"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-9861(19970224)378:4<454::AID-CNE2>3.0.CO;2-1"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1007\/BF00334445"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/0304-3940(94)12127-C"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1111\/j.1742-4658.2007.06238.x"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1997.1245"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.phrs.2003.12.027"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1517\/13543776.2012.701620"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1046\/j.1365-2125.1999.00026.x"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1176\/ajp.157.1.4"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1007\/s12272-013-0036-3"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1136\/jnnp.48.5.413"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1136\/bmj.2.6150.1457"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.2174\/1570159X11311030006"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.pharmthera.2011.12.002"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/jm701225u"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1039\/C4FO00287C"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.3390\/molecules21030360"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.phymed.2009.06.006"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/j.phymed.2007.02.002"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/S0968-0896(00)00284-4"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/np200814j"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/jm020391n"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1007\/BF01700191"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/S0300-483X(00)00219-5"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1016\/S1470-2045(15)70134-8"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1289\/ehp.01109471"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2019.08.168"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2017.10.157"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2016.10.096"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2017.06.006"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2016.11.062"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2018.168"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx1037"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkt1068"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/bi020016x"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-6-12"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20084"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/ci800166p"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-009-0633-8"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9549-y"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/ci049885e"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1039\/C3MD00397C"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-011-9438-9"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201000099"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1016\/j.aca.2009.06.032"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1016\/0006-2952(61)90145-9"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1016\/j.phytochem.2016.10.012"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.3390\/molecules23081899"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(76)91936-X"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1002\/ptr.2224"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1080\/13543784.2016.1216972"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b00562"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00463","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T00:19:05Z","timestamp":1682468345000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00463"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,12,15]]},"references-count":76,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2021,1,25]]}},"alternative-id":["10.1021\/acs.jcim.0c00463"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00463","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,12,15]]}}}