{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T06:17:43Z","timestamp":1788416263932,"version":"build-2803163510"},"reference-count":27,"publisher":"American Chemical Society (ACS)","issue":"5","license":[{"start":{"date-parts":[[2018,6,25]],"date-time":"2018-06-25T00:00:00Z","timestamp":1529884800000},"content-version":"vor","delay-in-days":67,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccby_termsofuse.html"}],"funder":[{"DOI":"10.13039\/501100003329","name":"Ministerio de Econom\u00eda y Competitividad","doi-asserted-by":"publisher","award":["CTQ2014-55279-R"],"award-info":[{"award-number":["CTQ2014-55279-R"]}],"id":[{"id":"10.13039\/501100003329","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Wellcome Centre for Molecular Parasitology, University of Glasgow","doi-asserted-by":"publisher","award":["104111\/Z\/14\/Z"],"award-info":[{"award-number":["104111\/Z\/14\/Z"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Tres Cantos Open Lab Foundation","doi-asserted-by":"publisher","award":["TC132"],"award-info":[{"award-number":["TC132"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2018,5,18]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>A lack of viable hits, increasing resistance, and limited knowledge on mode of action is hindering drug discovery for many diseases. To optimize prioritization and accelerate the discovery process, a strategy to cluster compounds based on more than chemical structure is required. We show the power of metabolomics in comparing effects on metabolism of 28 different candidate treatments for Leishmaniasis (25 from the GSK Leishmania box, two analogues of Leishmania box series, and amphotericin B as a gold standard treatment), tested in the axenic amastigote form of Leishmania donovani. Capillary electrophoresis\u2013mass spectrometry was applied to identify the metabolic profile of Leishmania donovani, and principal components analysis was used to cluster compounds on potential mode of action, offering a medium throughput screening approach in drug selection\/prioritization. The comprehensive and sensitive nature of the data has also made detailed effects of each compound obtainable, providing a resource to assist in further mechanistic studies and prioritization of these compounds for the development of new antileishmanial drugs.<\/jats:p>","DOI":"10.1021\/acschembio.8b00204","type":"journal-article","created":{"date-parts":[[2018,4,19]],"date-time":"2018-04-19T11:17:58Z","timestamp":1524136678000},"page":"1361-1369","source":"Crossref","is-referenced-by-count":19,"title":["Metabolic Clustering Analysis as a Strategy for Compound\nSelection in the Drug Discovery Pipeline for Leishmaniasis"],"prefix":"10.1021","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6948-3854","authenticated-orcid":true,"given":"Emily G.","family":"Armitage","sequence":"first","affiliation":[{"name":"Facultad de Farmacia, Universidad CEU San Pablo , , Campus Montepri\u0301ncipe, Boadilla del Monte , ,","place":["Madrid, Spain, 28668"]},{"name":"GSK I+D Diseases of 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28760"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"A\u0301ngeles","family":"Lo\u0301pez-Gonza\u0301lvez","sequence":"additional","affiliation":[{"name":"Facultad de Farmacia, Universidad CEU San Pablo , , Campus Montepri\u0301ncipe, Boadilla del Monte , ,","place":["Madrid, Spain, 28668"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Santiago","family":"Angulo","sequence":"additional","affiliation":[{"name":"Facultad de Farmacia, Universidad CEU San Pablo , , Campus Montepri\u0301ncipe, Boadilla del Monte , ,","place":["Madrid, Spain, 28668"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ana","family":"Gradillas","sequence":"additional","affiliation":[{"name":"Facultad de Farmacia, Universidad CEU San Pablo , , Campus Montepri\u0301ncipe, Boadilla del Monte , ,","place":["Madrid, Spain, 28668"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vanesa","family":"Alonso-Herranz","sequence":"additional","affiliation":[{"name":"Facultad de Farmacia, Universidad CEU San Pablo , , Campus Montepri\u0301ncipe, Boadilla del Monte , ,","place":["Madrid, Spain, 28668"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Julio","family":"Marti\u0301n","sequence":"additional","affiliation":[{"name":"GSK I+D Diseases of the Developing World (DDW), Parque Tecnolo\u0301gico de Madrid , Calle de Severo Ochoa 2 , ,","place":["Tres Cantos, Madrid, Spain, 28760"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jose M.","family":"Fiandor","sequence":"additional","affiliation":[{"name":"GSK I+D Diseases of the Developing World (DDW), Parque Tecnolo\u0301gico de Madrid , Calle de Severo Ochoa 2 , ,","place":["Tres Cantos, Madrid, Spain, 28760"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michael 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Immunol."},{"key":"2026090302064968600_cit26","doi-asserted-by":"publisher","first-page":"2913","DOI":"10.1128\/AAC.02398-12","article-title":"Comparison\nof a high-throughput high-content intracellular Leishmania donovani\nassay with an axenic amastigote assay","volume":"57","author":"De Rycker","year":"2013","journal-title":"Antimicrob.\nAgents Chemother."},{"key":"2026090302064968600_cit27","doi-asserted-by":"publisher","first-page":"2188","DOI":"10.1002\/elps.201500016","article-title":"In-source fragmentation and correlation analysis as\ntools for metabolite identification exemplified with CE-TOF untargeted\nmetabolomics","volume":"36","author":"Godzien","year":"2015","journal-title":"Electrophoresis"}],"container-title":["ACS Chemical Biology"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acschembio.8b00204","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acbcct\/article-pdf\/13\/5\/1361\/67151271\/acschembio.8b00204.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acbcct\/article-pdf\/13\/5\/1361\/67151271\/acschembio.8b00204.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T06:06:55Z","timestamp":1788415615000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acbcct\/article\/13\/5\/1361\/1229576\/Metabolic-Clustering-Analysis-as-a-Strategy-for"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,4,19]]},"references-count":27,"journal-issue":{"issue":"5","published-online":{"date-parts":[[2018,4,19]]},"published-print":{"date-parts":[[2018,5,18]]}},"URL":"https:\/\/doi.org\/10.1021\/acschembio.8b00204","relation":{},"ISSN":["1554-8929","1554-8937"],"issn-type":[{"value":"1554-8929","type":"print"},{"value":"1554-8937","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,4,19]]}}}