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Computational methods based on Quantitative Structure-\nActivity Relationship studies have been widely used in drug design work flows.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Objective:<\/jats:title>\n<jats:p>The main goal of the current research is to develop computational models for the identification\nof antimalarial hit compounds.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Materials and Methods:<\/jats:title>\n<jats:p>For this, a data set suitable for the modeling of the antimalarial activity of\nchemical compounds was compiled from the literature and subjected to a thorough curation process. In\naddition, the performance of a diverse set of ensemble-based classification methodologies was evaluated\nand one of these ensembles was selected as the most suitable for the identification of antimalarial\nhits based on its virtual screening performance. Data curation was conducted to minimize noise.\nAmong the explored ensemble-based methods, the one combining Genetic Algorithms for the selection\nof the base classifiers and Majority Vote for their aggregation showed the best performance.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Results:<\/jats:title>\n<jats:p>Our results also show that ensemble modeling is an effective strategy for the QSAR modeling\nof highly heterogeneous datasets in the discovery of potential antimalarial compounds.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Conclusion:<\/jats:title>\n<jats:p> It was determined that the best performing ensembles were those that use Genetic Algorithms\nas a method of selection of base models and Majority Vote as the aggregation method.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1568026619666190510100313","type":"journal-article","created":{"date-parts":[[2019,5,10]],"date-time":"2019-05-10T05:22:29Z","timestamp":1557465749000},"page":"957-969","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Ensemble-Based Modeling of Chemical Compounds with Antimalarial Activity"],"prefix":"10.2174","volume":"19","author":[{"given":"Ana Yisel","family":"Caballero-Alfonso","sequence":"first","affiliation":[{"name":"Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche \"Mario Negri\" - IRCCS, Milano, Italy"}]},{"given":"Maykel","family":"Cruz-Monteagudo","sequence":"additional","affiliation":[{"name":"CIQUP\/Departamento de Quimica e Bioquimica, Faculdade de Ciencias. Universidade do Porto. Porto, Portugal"}]},{"given":"Eduardo","family":"Tejera","sequence":"additional","affiliation":[{"name":"Bio-Cheminformatics Research Group. Universidad de Las Americas. Quito, Ecuador"}]},{"given":"Emilio","family":"Benfenati","sequence":"additional","affiliation":[{"name":"Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche \"Mario Negri\" - IRCCS, Milano, Italy"}]},{"given":"Fernanda","family":"Borges","sequence":"additional","affiliation":[{"name":"CIQUP\/Departamento de Quimica e Bioquimica, Faculdade de Ciencias. Universidade do Porto. Porto, Portugal"}]},{"given":"M. Nat\u00e1lia D.S.","family":"Cordeiro","sequence":"additional","affiliation":[{"name":"REQUIMTE\/Departamento de Quimica e Bioquimica, Faculdade de Ciencias, Universidade do Porto. Porto, Portugal"}]},{"given":"Vinicio","family":"Armijos-Jaramillo","sequence":"additional","affiliation":[{"name":"Bio-Cheminformatics Research Group. Universidad de Las Americas. Quito, Ecuador"}]},{"given":"Yunierkis","family":"Perez-Castillo","sequence":"additional","affiliation":[{"name":"Bio-Cheminformatics Research Group. Universidad de Las Americas. Quito, Ecuador"}]}],"member":"965","reference":[{"key":"ref=1","unstructured":"World Health Organization Guidelines for the treatment of malaria 2015. (Available at: https:\/\/www.who.int\/malaria\/publications\/ atoz\/9789241549127\/en\/)","journal-title":"World Health Organization Guidelines for the treatment of malaria"},{"key":"ref=2","unstructured":"World Health Organization, World malaria report 2016. Geneva: 2016;13. 2016. 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