{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,3]],"date-time":"2026-06-03T19:28:55Z","timestamp":1780514935501,"version":"3.54.1"},"reference-count":51,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2018,3,2]],"date-time":"2018-03-02T00:00:00Z","timestamp":1519948800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"name":"National Scientific and Technical Research Council (CONICET)","award":["PIP11220130100311"],"award-info":[{"award-number":["PIP11220130100311"]}]}],"content-domain":{"domain":["scijournals.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Pest Management Science"],"published-print":{"date-parts":[[2018,7]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:sec><jats:title>BACKGROUND<\/jats:title><jats:p>We have developed a quantitative structure\u2013activity relationship (QSAR) model for predicting the larvicidal activity of 60 plant\u2010derived molecules against <jats:styled-content style=\"fixed-case\"><jats:italic>Aedes aegypti<\/jats:italic><\/jats:styled-content> L. (Diptera: Culicidae), a vector of several diseases such as dengue, yellow fever, chikungunya and Zika. The balanced subsets method (BSM) based on k\u2010means cluster analysis (k\u2010MCA) was employed to split the data set. The replacement method (RM) variable subset selection technique coupled with multivariable linear regression (MLR) proved to be successful for exploring 18\u2009326 molecular descriptors and fingerprints calculated with PaDEL, Mold<jats:sup>2<\/jats:sup> and EPI Suite open\u2010source softwares.<\/jats:p><\/jats:sec><jats:sec><jats:title>RESULTS<\/jats:title><jats:p>A robust QSAR model (<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/ps4850-math-0001.png\" xlink:title=\"urn:x-wiley:1526498X:media:ps4850:ps4850-math-0001\"\/>, <jats:italic>S<\/jats:italic><jats:sub>train<\/jats:sub>\u2009=\u20090.20 and <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/ps4850-math-0002.png\" xlink:title=\"urn:x-wiley:1526498X:media:ps4850:ps4850-math-0002\"\/>, <jats:italic>S<\/jats:italic><jats:sub>test<\/jats:sub>\u2009=\u20090.23) involving five non\u2010conformational descriptors was established. The model was validated and tested through the use of an external test set of compounds, the leave\u2010one\u2010out (LOO) and leave\u2010more\u2010out (LMO) cross\u2010validation methods, Y\u2010randomization and applicability domain (AD) analysis.<\/jats:p><\/jats:sec><jats:sec><jats:title>CONCLUSION<\/jats:title><jats:p>The QSAR model surpasses previously published models based on geometrical descriptors, thereby representing a suitable tool for predicting larvicidal activity against the vector <jats:styled-content style=\"fixed-case\"><jats:italic>A. aegypti<\/jats:italic><\/jats:styled-content> using a conformation\u2010independent approach. \u00a9 2018 Society of Chemical Industry<\/jats:p><\/jats:sec>","DOI":"10.1002\/ps.4850","type":"journal-article","created":{"date-parts":[[2018,1,4]],"date-time":"2018-01-04T07:07:51Z","timestamp":1515049671000},"page":"1608-1615","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":24,"title":["Quantitative structure\u2013activity relationship (QSAR) analysis of plant\u2010derived compounds with larvicidal activity against Zika <scp><i>Aedes aegypti<\/i><\/scp> (Diptera: Culicidae) vector using freely available descriptors"],"prefix":"10.1002","volume":"74","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9644-9843","authenticated-orcid":false,"given":"Laura M","family":"Saavedra","sequence":"first","affiliation":[{"name":"Instituto de Investigaciones Fisicoqu\u00edmicas Te\u00f3ricas y Aplicadas (INIFTA), Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas (CONICET), Universidad Nacional de La Plata (UNLP)  La Plata Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gustavo P","family":"Romanelli","sequence":"additional","affiliation":[{"name":"Centro de Investigaci\u00f3n y Desarrollo en Ciencias Aplicadas \u201cDr. J.J. Ronco\u201d (CINDECA), Departamento de Qu\u00edmica Facultad de Ciencias Exactas, CONICET, UNLP  La Plata Argentina"},{"name":"C\u00e1tedra de Qu\u00edmica Org\u00e1nica Centro de Investigaci\u00f3n en Sanidad Vegetal (CISaV), Facultad de Ciencias Agrarias y Forestales, Universidad Nacional de La Plata  La Plata Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pablo R","family":"Duchowicz","sequence":"additional","affiliation":[{"name":"Instituto de Investigaciones Fisicoqu\u00edmicas Te\u00f3ricas y Aplicadas (INIFTA), Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas (CONICET), Universidad Nacional de La Plata (UNLP)  La Plata Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2018,3,2]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2014.04.082"},{"key":"e_1_2_7_3_1","unstructured":"World Health Organization (WHO) Number of Reported Cases of Chikungunya Fever in the Americas by Country or Territory 2016. Epidemiological Week \/ EW 24 (2016). Available:http:\/\/www.paho.org\/chikungunya\/ [26 June 2016]."},{"key":"e_1_2_7_4_1","unstructured":"World Health Organization (WHO) Zika strategic response framework & joint operations plan (2016).http:\/\/www.who.int\/emergencies\/zika\u2010virus\/response\/es\/[accessed 27 June 2016]."},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00436-013-3687-6"},{"key":"e_1_2_7_6_1","volume-title":"Use for vector control in drinking\u2010water sources and containers","author":"World Health Organization (WHO)","year":"2009"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/jf403679h"},{"key":"e_1_2_7_8_1","volume-title":"Fifteenth report of the WHO expert committee on vector biology and control","author":"World Health Organization (WHO)","year":"1992"},{"key":"e_1_2_7_9_1","first-page":"29","volume-title":"Handbook for integrated vector management","author":"World Health Organization (WHO)","year":"2012"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/jf900964e"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci00016a005"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemolab.2011.10.002"},{"key":"e_1_2_7_13_1","first-page":"139","volume-title":"Fundamentals and Applications in Chemistry and Biology","author":"Hansch C","year":"1995"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2008.02.040"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.2174\/15734064113099990005"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00044-016-1650-7"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21707"},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci800038f"},{"key":"e_1_2_7_19_1","unstructured":"US EPA Estimation Programs Interface Suite\u2122 for Microsoft\u00ae Windows v 4.11. United States Environmental Protection Agency Washington DC 2016."},{"key":"e_1_2_7_20_1","volume-title":"Understanding the basics of QSAR for applications in pharmaceutical sciences and risk assessment","author":"Roy K","year":"2015"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1080\/1062936X.2017.1377765"},{"key":"e_1_2_7_22_1","first-page":"179","article-title":"Alternative algorithm for the search of an optimal set of descriptors in QSAR\u2010QSPR studies","volume":"55","author":"Duchowicz PR","year":"2006","journal-title":"MATCH Commun Math Comput Chem"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms17081247"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1002\/slct.201700436"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.scitotenv.2017.08.119"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1089\/vbz.2009.0158"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemosphere.2011.02.018"},{"key":"e_1_2_7_28_1","doi-asserted-by":"publisher","DOI":"10.1002\/ps.3331"},{"key":"e_1_2_7_29_1","unstructured":"ACD\/ChemSketch Advanced Chemistry Development Inc. www.acdlabs.com Toronto (2015)."},{"key":"e_1_2_7_30_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2014.02.057"},{"key":"e_1_2_7_31_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2005.07.016"},{"key":"e_1_2_7_32_1","unstructured":"Matlab 7.0 The MathWorks Inc. http:\/\/www.mathworks.com\/ Masachussetts (2015)."},{"key":"e_1_2_7_33_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemolab.2014.09.020"},{"key":"e_1_2_7_34_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2015.10.028"},{"key":"e_1_2_7_35_1","first-page":"76","article-title":"A New QSPR Study on Relative Sweetness","volume":"1","author":"Rojas C","year":"2016","journal-title":"Int J Quant Struct Prop Relatsh"},{"key":"e_1_2_7_36_1","doi-asserted-by":"publisher","DOI":"10.1002\/widm.1049"},{"key":"e_1_2_7_37_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci025626i"},{"key":"e_1_2_7_38_1","volume-title":"Chemometrics Methods in Molecular Design","author":"Wold S","year":"1995"},{"key":"e_1_2_7_39_1","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200610151"},{"key":"e_1_2_7_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci700157b"},{"key":"e_1_2_7_41_1","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.19930120304"},{"key":"e_1_2_7_42_1","first-page":"38","article-title":"QSAR study of HCV NS5B polymerase inhibitors using the Genetic Algorithm\u2010Multiple Linear Regression (GA\u2010MLR)","volume":"15","author":"Rafiei H","year":"2016","journal-title":"EXCLI J"},{"key":"e_1_2_7_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemolab.2011.04.011"},{"key":"e_1_2_7_44_1","doi-asserted-by":"publisher","DOI":"10.1023\/A:1025386326946"},{"key":"e_1_2_7_45_1","doi-asserted-by":"publisher","DOI":"10.1289\/ehp.5758"},{"key":"e_1_2_7_46_1","doi-asserted-by":"crossref","first-page":"230","DOI":"10.1002\/9781118625590","volume-title":"Applied Regression Analysis","author":"Draper NR","year":"1998"},{"key":"e_1_2_7_47_1","first-page":"187","volume-title":"Substituent Constants for Correlation Analysis in Chemistry and Biology","author":"Hansch C","year":"1979"},{"key":"e_1_2_7_48_1","first-page":"280","volume-title":"Hydrophobic, Electronic, and Steric Constants","author":"Hansch C","year":"1995"},{"key":"e_1_2_7_49_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms11093052"},{"key":"e_1_2_7_50_1","first-page":"123","volume-title":"Molecular connectivity in chemistry and drug research","author":"Kier LB","year":"1976"},{"key":"e_1_2_7_51_1","first-page":"424","article-title":"Aquatic toxicology and environmental fate, Eleventh vol, American Chemical Society","author":"Kaiser KLE","year":"1989","journal-title":"Philadelphia"},{"key":"e_1_2_7_52_1","doi-asserted-by":"crossref","first-page":"158","DOI":"10.1002\/9783527628766","volume-title":"Molecular Descriptors for Chemoinformatics","author":"Todeschini R","year":"2009"}],"container-title":["Pest Management Science"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fps.4850","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/scijournals.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/ps.4850","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T13:34:33Z","timestamp":1761053673000},"score":1,"resource":{"primary":{"URL":"https:\/\/scijournals.onlinelibrary.wiley.com\/doi\/10.1002\/ps.4850"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,3,2]]},"references-count":51,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2018,7]]}},"alternative-id":["10.1002\/ps.4850"],"URL":"https:\/\/doi.org\/10.1002\/ps.4850","archive":["Portico"],"relation":{},"ISSN":["1526-498X","1526-4998"],"issn-type":[{"value":"1526-498X","type":"print"},{"value":"1526-4998","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,3,2]]},"assertion":[{"value":"2017-07-24","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2017-12-29","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2018-03-02","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}