{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T17:38:55Z","timestamp":1772127535053,"version":"3.50.1"},"reference-count":81,"publisher":"American Chemical Society (ACS)","issue":"22","license":[{"start":{"date-parts":[[2024,11,6]],"date-time":"2024-11-06T00:00:00Z","timestamp":1730851200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100013367","name":"Universidad Tecnol?gica de Pereira","doi-asserted-by":"publisher","award":["E3-23-1"],"award-info":[{"award-number":["E3-23-1"]}],"id":[{"id":"10.13039\/501100013367","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006087","name":"Direcci?n General de Asuntos del Personal Acad?mico, Universidad Nacional Aut?noma de M?xico","doi-asserted-by":"publisher","award":["IG200124"],"award-info":[{"award-number":["IG200124"]}],"id":[{"id":"10.13039\/501100006087","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005299","name":"Vicerrector?a de Investigaci?n, Universidad de Costa Rica","doi-asserted-by":"publisher","award":["115-C2-126"],"award-info":[{"award-number":["115-C2-126"]}],"id":[{"id":"10.13039\/501100005299","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003141","name":"Consejo Nacional de Humanidades, Ciencias y Tecnolog?as","doi-asserted-by":"publisher","award":["912137"],"award-info":[{"award-number":["912137"]}],"id":[{"id":"10.13039\/501100003141","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":["2013\/07600-3"],"award-info":[{"award-number":["2013\/07600-3"]}],"id":[{"id":"10.13039\/501100001807","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":["2014\/50926-0"],"award-info":[{"award-number":["2014\/50926-0"]}],"id":[{"id":"10.13039\/501100001807","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":["2020\/11967-3"],"award-info":[{"award-number":["2020\/11967-3"]}],"id":[{"id":"10.13039\/501100001807","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":["2022\/08333-8"],"award-info":[{"award-number":["2022\/08333-8"]}],"id":[{"id":"10.13039\/501100001807","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":["465637\/2014-0"],"award-info":[{"award-number":["465637\/2014-0"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100016246","name":"Universidad Tecnol?gica de Panam?","doi-asserted-by":"publisher","award":["CUFI-VIP-01-14-2019-05"],"award-info":[{"award-number":["CUFI-VIP-01-14-2019-05"]}],"id":[{"id":"10.13039\/100016246","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002322","name":"Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2024,11,25]]},"DOI":"10.1021\/acs.jcim.4c01560","type":"journal-article","created":{"date-parts":[[2024,11,6]],"date-time":"2024-11-06T09:50:45Z","timestamp":1730886645000},"page":"8495-8509","source":"Crossref","is-referenced-by-count":8,"title":["Latin American Natural Product Database (LANaPDB): An Update"],"prefix":"10.1021","volume":"64","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4444-8221","authenticated-orcid":true,"given":"Alejandro","family":"G\u00f3mez-Garc\u00eda","sequence":"first","affiliation":[{"name":"DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida Universidad 3000, Mexico City 04510, Mexico"}]},{"given":"Daniel A","family":"Acu\u00f1a Jim\u00e9nez","sequence":"additional","affiliation":[{"name":"CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San Jos\u00e9 11501-2060, Costa Rica"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4029-4528","authenticated-orcid":true,"given":"William J","family":"Zamora","sequence":"additional","affiliation":[{"name":"CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San Jos\u00e9 11501-2060, Costa Rica"},{"name":"Laboratory of Computational Toxicology and Artificial Intelligence (LaToxCIA), Biological Testing Laboratory (LEBi), University of Costa Rica, San Pedro, San Jos\u00e9 11501-2060, Costa Rica"},{"name":"Advanced Computing Lab (CNCA), National High Technology Center (CeNAT), Pavas, San Jos\u00e9 1174-1200, Costa Rica"}]},{"given":"Haruna L","family":"Barazorda-Ccahuana","sequence":"additional","affiliation":[{"name":"Computational Biology and Chemistry Research Group, Vicerrectorado de Investigaci\u00f3n, Universidad Cat\u00f3lica de Santa Mar\u00eda, Arequipa 04000, Peru"}]},{"given":"Miguel \u00c1.","family":"Ch\u00e1vez-Fumagalli","sequence":"additional","affiliation":[{"name":"Computational Biology and Chemistry Research Group, Vicerrectorado de Investigaci\u00f3n, Universidad Cat\u00f3lica de Santa Mar\u00eda, Arequipa 04000, Peru"}]},{"given":"Marilia","family":"Valli","sequence":"additional","affiliation":[{"name":"School of Pharmaceutical Sciences of Ribeirao Preto (FCFRP), University of S\u00e3o Paulo (USP), Avenida Professor Doutor Zeferino Vaz, s\/n, Ribeirao Preto 14040-903, SP, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0457-818X","authenticated-orcid":true,"given":"Adriano D","family":"Andricopulo","sequence":"additional","affiliation":[{"name":"Laboratory of Medicinal and Computational Chemistry (LQMC), Centre for Research and Innovation in Biodiversity and Drug Discovery (CIBFar), S\u00e3o Carlos Institute of Physics (IFSC), University of S\u00e3o Paulo (USP), Av. Jo\u00e3o Dagnone, 1100, S\u00e3o Carlos 13563-120, SP, Brazil"}]},{"given":"Vanderlan da S","family":"Bolzani","sequence":"additional","affiliation":[{"name":"Nuclei of Bioassays, Biosynthesis and Ecophysiology of Natural Products (NuBBE), Department of Organic Chemistry, Institute of Chemistry, S\u00e3o Paulo State University (UNESP), Av. Prof. Francisco Degni, 55, Araraquara 14800-900, SP, Brazil"}]},{"given":"Dionisio A","family":"Olmedo","sequence":"additional","affiliation":[{"name":"Center for Pharmacognostic Research on Panamanian Flora (CIFLORPAN), College of Pharmacy, University of Panama, Av. Manuel E. Batista and Jose De Fabrega, Panama City 3366, Panama"}]},{"given":"Pablo N","family":"Sol\u00eds","sequence":"additional","affiliation":[{"name":"Center for Pharmacognostic Research on Panamanian Flora (CIFLORPAN), College of Pharmacy, University of Panama, Av. Manuel E. Batista and Jose De Fabrega, Panama City 3366, Panama"}]},{"given":"Marvin J","family":"N\u00fa\u00f1ez","sequence":"additional","affiliation":[{"name":"Natural Product Research Laboratory, School of Chemistry and Pharmacy, University of El Salvador, Final Ave. M\u00e1rtires Estudiantes del 30 de Julio, San Salvador 01101, El Salvador"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5216-220X","authenticated-orcid":true,"given":"Johny R","family":"Rodr\u00edguez P\u00e9rez","sequence":"additional","affiliation":[{"name":"GIFAMol Research Group, School of Chemistry Technology, Universidad Tecnol\u00f3gica de Pereira, Pereira 660003, Colombia"},{"name":"GIEPRONAL Research Group, School of Basic Sciences, Technology and Engineering, Universidad Nacional Abierta y a Distancia, Dosquebradas 661001, Colombia"}]},{"given":"Hoover A","family":"Valencia S\u00e1nchez","sequence":"additional","affiliation":[{"name":"GIFAMol Research Group, School of Chemistry Technology, Universidad Tecnol\u00f3gica de Pereira, Pereira 660003, Colombia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7242-0192","authenticated-orcid":true,"given":"H\u00e9ctor F","family":"Cort\u00e9s Hern\u00e1ndez","sequence":"additional","affiliation":[{"name":"GIFAMol Research Group, School of Chemistry Technology, Universidad Tecnol\u00f3gica de Pereira, Pereira 660003, Colombia"}]},{"given":"Oscar M","family":"Mosquera Martinez","sequence":"additional","affiliation":[{"name":"GBPN Research Group, School of Chemistry Technology, Universidad Tecnol\u00f3gica de Pereira, Pereira 660003, Colombia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4940-1107","authenticated-orcid":true,"given":"Jos\u00e9 L","family":"Medina-Franco","sequence":"additional","affiliation":[{"name":"DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida Universidad 3000, Mexico City 04510, Mexico"}]}],"member":"316","published-online":{"date-parts":[[2024,11,6]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1039\/D1NP00039J"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-023-00774-7"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.3390\/biom10111566"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00489"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c03119"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.4103\/tcmj.tcmj_318_21"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.3390\/life12020315"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopha.2023.114247"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00478-9"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0062839"},{"key":"ref11\/cit11","unstructured":"ISDB.\n                      A database of In-Silico predicted\nMS\/MS spectrum\nof Natural Products\n                      , http:\/\/oolonek.github.io\/ISDB\/. (accessed 23 September 2024)."},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkac1069"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.3892\/wasj.2021.136"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0015939"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-22631-z"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jnatprod.7b00283"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0078085"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-021-00514-2"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0090655"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/minf.202000163"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abc6228"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1007\/978-3-642-20992-5_1","volume-title":"Biodiversity Hotspots","author":"Mittermeier R. A.","year":"2011"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.3390\/biom12091202"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv-2024-56rks"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv-2024-vp95j"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.3390\/ph16101388"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/minf.202400052"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkad1004"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkac956"},{"key":"ref30\/cit30","unstructured":"Open-source chemoinformatics and machine learning,\n                      RDKit: Open-Source Cheminformatics Software\n                      . https:\/\/www.rdkit.org. (accessed\n15December 2023)."},{"key":"ref31\/cit31","unstructured":"MolVS,\n                      Molecule Validation and Standardization\n                      . https:\/\/molvs.readthedocs.io\/en\/latest\/index.html. (accessed 15 December 2023)."},{"key":"ref32\/cit32","unstructured":"Venn\n                      ,\n                      pyvenn: Venn diagrams for 2, 3, 4, 5, 6 sets\n                      . https:\/\/pypi.org\/project\/venn\/. (accessed 3 June 2024)."},{"key":"ref33\/cit33","volume-title":"Collaborative Data Science Publisher: plotly Technologies Inc","author":"Plotly Technologies Inc","year":"2015"},{"key":"ref34\/cit34","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2649-2"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.21105\/joss.03021"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkad976"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jnatprod.1c00399"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ci990307l"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/jm000942e"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.5964\/meth.9209"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-0416-x"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/ci010132r"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00761"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/jm9602928"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0069-3"},{"key":"ref48\/cit48","volume-title":"Sampling:design and Analysis","author":"Lohr S.","year":"2010"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.3c00689"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-1-8"},{"key":"ref51\/cit51","unstructured":"Matter Modeling\n                      , https:\/\/mattermodeling.stackexchange.com\/questions\/8541\/how-to-compute-the-synthetic-accessibility-score-in-python. (accessed 7 Auguest 2024)."},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1051\/itmconf\/20182300037"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/np3006875"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-07451-x"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.3390\/molecules23010103"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00083"},{"key":"ref57\/cit57","unstructured":"UEFS Natural Products, http:\/\/zinc12.docking.org\/catalogs\/uefsnp. (accessed 20 March 2024)."},{"key":"ref58\/cit58","unstructured":"UNIIQUIM, https:\/\/uniiquim.iquimica.unam.mx\/. (accessed 20 March 2024)."},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.3390\/biom9010031"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.12688\/f1000research.21540.2"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1007\/s11030-017-9781-4"},{"key":"ref62\/cit62","volume-title":"Cheminformatics and its applications","author":"Olmedo D. A.","year":"2019"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-023-34729-0"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-444-64179-3.00007-4"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1016\/S0169-409X(00)00129-0"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2004.11.007"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/jm020017n"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/jm701122q"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2008.07.071"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.3390\/molecules14093754"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1155\/2015\/247685"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1038\/s41392-024-01803-6"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1124\/mol.117.111062"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.3390\/ijms242417600"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1042\/BJ20100965"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01812"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1111\/cbdd.12011"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-016-0176-9"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jnatprod.9b01285"},{"key":"ref80\/cit80","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1016\/B978-0-12-818349-6.00003-0","volume-title":"Small molecule drug discovery","author":"Sald\u00edvar-Gonz\u00e1lez F. I.","year":"2020"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.3c01507"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c01560","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c01560","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,11,25]],"date-time":"2024-11-25T04:11:22Z","timestamp":1732507882000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c01560"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,11,6]]},"references-count":81,"journal-issue":{"issue":"22","published-print":{"date-parts":[[2024,11,25]]}},"alternative-id":["10.1021\/acs.jcim.4c01560"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c01560","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2024-jjdsq","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,11,6]]}}}