{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T09:29:51Z","timestamp":1789723791986,"version":"4.0.1"},"reference-count":51,"publisher":"American Society for Microbiology","issue":"2","license":[{"start":{"date-parts":[[2017,2,1]],"date-time":"2017-02-01T00:00:00Z","timestamp":1485907200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.asm.org\/non-commercial-tdm-license"}],"funder":[{"name":"Platform for Drug Discovery, Informatics, and Structural Life Science from Ministery of Education, Cluture, Sports, Science and Technology, Japan"}],"content-domain":{"domain":["journals.asm.org"],"crossmark-restriction":true},"short-container-title":["Antimicrob Agents Chemother"],"published-print":{"date-parts":[[2017,2]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n          <jats:p>\n            It is essential to continue the search for novel antimalarial drugs due to the current spread of resistance against artemisinin by\n            <jats:named-content content-type=\"genus-species\">Plasmodium falciparum<\/jats:named-content>\n            parasites. In this study, we developed\n            <jats:italic>in silico<\/jats:italic>\n            models to predict hemozoin inhibitors as a potential first-step screening for novel antimalarials. An\n            <jats:italic>in vitro<\/jats:italic>\n            colorimetric high-throughput screening assay of hemozoin formation was used to identify hemozoin inhibitors from 9,600 structurally diverse compounds. The physicochemical properties of positive hits and randomly selected compounds were extracted from the ChemSpider database; they were used for developing prediction models to predict hemozoin inhibitors using two different approaches, i.e., traditional multivariate logistic regression and Bayesian model averaging. Our results showed that a total of 224 positive-hit compounds exhibited the ability to inhibit hemozoin formation, with 50% inhibitory concentrations (IC\n            <jats:sub>50<\/jats:sub>\n            s) ranging from 3.1 \u03bcM to 199.5 \u03bcM. The best model according to traditional multivariate logistic regression included the three variables octanol-water partition coefficient, number of hydrogen bond donors, and number of atoms of hydrogen, while the best model according to Bayesian model averaging included the three variables octanol-water partition coefficient, number of hydrogen bond donors, and index of refraction. Both models had a good discriminatory power, with area under the curve values of 0.736 and 0.781 for the traditional multivariate model and Bayesian model averaging, respectively. In conclusion, the prediction models can be a new, useful, and cost-effective approach for the first screen of hemozoin inhibition-based antimalarial drug discovery.\n          <\/jats:p>","DOI":"10.1128\/aac.01607-16","type":"journal-article","created":{"date-parts":[[2016,12,6]],"date-time":"2016-12-06T03:00:36Z","timestamp":1480993236000},"update-policy":"https:\/\/doi.org\/10.1128\/asmj-crossmark-policy-page","source":"Crossref","is-referenced-by-count":8,"title":["High-Throughput Screening and Prediction Model Building for Novel Hemozoin Inhibitors Using Physicochemical Properties"],"prefix":"10.1128","volume":"61","author":[{"given":"Nguyen Tien","family":"Huy","sequence":"first","affiliation":[{"name":"Department of Clinical Product Development, Institute of Tropical Medicine (NEKKEN), Nagasaki University, Sakamoto, Nagasaki, Japan"},{"name":"Graduate School of Biomedical Sciences, Nagasaki University, Bunkyo-machi, Nagasaki, Japan"},{"name":"Online Research Club, Nagasaki University, Sakamoto, Nagasaki, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pham Lan","family":"Chi","sequence":"additional","affiliation":[{"name":"Graduate School of Biomedical Sciences, Nagasaki University, Bunkyo-machi, Nagasaki, Japan"},{"name":"Department of Immunogenetics, Institute of Tropical Medicine (NEKKEN), Nagasaki University, Sakamoto, Nagasaki, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jun","family":"Nagai","sequence":"additional","affiliation":[{"name":"Graduate School of Biomedical Sciences, Nagasaki University, Bunkyo-machi, Nagasaki, Japan"},{"name":"Department of Pharmacology and Therapeutic Innovation, Nagasaki University Graduate School of Biomedical Sciences, Nagasaki University, Nagasaki, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tran Ngoc","family":"Dang","sequence":"additional","affiliation":[{"name":"University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam"},{"name":"Department of Health Care Policy and Management, Graduate School of Comprehensive Human Sciences, University of Tsukuba, Tsukuba, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Evaristus Chibunna","family":"Mbanefo","sequence":"additional","affiliation":[{"name":"Graduate School of Biomedical Sciences, Nagasaki University, Bunkyo-machi, Nagasaki, Japan"},{"name":"Online Research Club, Nagasaki University, Sakamoto, Nagasaki, Japan"},{"name":"Department of Immunogenetics, Institute of Tropical Medicine (NEKKEN), Nagasaki University, Sakamoto, Nagasaki, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali Mahmoud","family":"Ahmed","sequence":"additional","affiliation":[{"name":"Faculty of Medicine, Al-Azhar University, Cairo, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nguyen Phuoc","family":"Long","sequence":"additional","affiliation":[{"name":"Online Research Club, Nagasaki University, Sakamoto, Nagasaki, Japan"},{"name":"University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Le Thi Bich","family":"Thoa","sequence":"additional","affiliation":[{"name":"Online Research Club, Nagasaki University, Sakamoto, Nagasaki, Japan"},{"name":"University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Le Phi","family":"Hung","sequence":"additional","affiliation":[{"name":"Online Research Club, Nagasaki University, Sakamoto, Nagasaki, Japan"},{"name":"University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Afaf","family":"Titouna","sequence":"additional","affiliation":[{"name":"Graduate School of Biomedical Sciences, Nagasaki University, Bunkyo-machi, Nagasaki, Japan"},{"name":"Department of Immunogenetics, Institute of 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