{"id":1356,"date":"2012-08-31T22:30:00","date_gmt":"2012-08-31T22:30:00","guid":{"rendered":"https:\/\/chempublishers.sourcingoutfit.com\/?p=1356"},"modified":"2025-01-20T14:18:37","modified_gmt":"2025-01-20T14:18:37","slug":"pjc-1812","status":"publish","type":"post","link":"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/2012\/08\/31\/pjc-1812\/","title":{"rendered":"QSAR Prediction of Aqueous Solubility&#8217;s of Some Pharmaceutical Compounds by Chemometrics Methods"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-post\" data-elementor-id=\"1356\" class=\"elementor elementor-1356\" data-elementor-post-type=\"post\">\n\t\t\t\t<div class=\"elementor-element elementor-element-d22a894 e-flex e-con-boxed e-con e-parent\" data-id=\"d22a894\" data-element_type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t<div class=\"elementor-element elementor-element-c57787a e-con-full e-flex e-con e-child\" data-id=\"c57787a\" data-element_type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-3b0879c elementor-widget elementor-widget-text-editor\" data-id=\"3b0879c\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<table border=\"0\" width=\"100%\" cellspacing=\"0\" cellpadding=\"0\" align=\"center\"><tbody><tr><td><div><strong>Research Article | Open Access<\/strong><\/div><div class=\"item doi\"><span class=\"value\">Volume 2 | Issue 3 | Paper 02 |\u00a0 <a href=\"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/wp-content\/uploads\/sites\/2\/2025\/01\/PJC-v02.i03.p02.pdf\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.15228\/2012.v02.i03.p02<\/a><\/span><\/div><\/td><\/tr><\/tbody><\/table><article class=\"obj_article_details\"><h1 class=\"page_title\">QSAR Prediction of Aqueous Solubility&#8217;s of Some Pharmaceutical Compounds by Chemometrics Methods<\/h1><div class=\"row\"><h4 class=\"main_entry\"><span class=\"name\">A. Azizi<\/span><\/h4><p>Department of Applied Chemistry, Bu-Ali Sina University, Hamedan, 65174 Iran<\/p><h4 class=\"main_entry\"><span class=\"name\">A. Niazi<\/span><\/h4><p>Department of Chemistry, Faculty of Science, Islamic Azad University, Arak Branch, Arak, Iran<\/p><h4 class=\"main_entry\"><span class=\"name\">S. Mahmoudzadeh<\/span><\/h4><p>Young Researchers Club, Islamic Azad University, Arak Branch, Arak, Iran<\/p><h4 class=\"main_entry\"><span class=\"name\">V. Najafi<\/span><\/h4><p>Department of Chemistry, Faculty of Science, Islamic Azad University, Arak Branch, Arak, Iran<\/p><table border=\"0\" width=\"93%\" cellspacing=\"0\" cellpadding=\"0\" align=\"center\"><tbody><tr><td align=\"center\" valign=\"top\"><strong>Received<\/strong><br \/>17 Mar, 2012<\/td><td align=\"center\" valign=\"top\"><strong>Accepted<\/strong><br \/>17 Jun, 2012<\/td><td align=\"center\" valign=\"top\"><strong>Published<\/strong><br \/>17 Dec, 2012<\/td><\/tr><\/tbody><\/table><div class=\"item abstract\"><p align=\"justify\">ABSTRACT:<\/p><p class=\"ql-align-justify\">A quantitative structure\u2013activity relationships (QSAR) study is suggested for the prediction of solubility of pharmaceutical compounds in aqueous solution by using chemometrics methods. Ab initio theory was used to calculate some quantum chemical descriptors including electrostatic potentials and local charges at each atom, HOMO and LUMO energies, etc. Also, Dragon software was used to calculate some descriptors such as WIHM and GETAWAY. QSAR studies are mathematical quantification of relations between structure and activity or property. These are extensively used in pharmaceutical and agricultural chemistry for screening potential compounds for specific biological activity. Computable molecular descriptors are preferred to experimental properties in QSAR analyses because require molecular structure as the only input and can be in expensively calculated for a chemical in less than a millisecond. By multivariate calibration methods such as partial least squares (PLS) regression and least squares support vector analysis (LS-SVM), it is possible to obtain a model adjusted to the concentration values of the mixtures used in the calibration range. Orthogonal signal\/descriptor correction (OSC\/ODC) is a preprocessing technique used for removing the information unrelated to the target variables based on constrained principal component analysis. OSC is a suitable preprocessing method for PLS calibration of mixtures without loss of prediction capacity using cited descriptors. The root mean square error of prediction (RMSEP) was also quite acceptable for OSC-PLS (0.0095) and LS-SVM (0.0023)<\/p><\/div><div class=\"item abstract\"><div><h3 class=\"label\">How to Cite this paper?<\/h3><div class=\"csl-entry\"><p><strong>APA-7 Style<\/strong><br \/>Azizi, A., Niazi, A., Mahmoudzadeh, S., Najafi, V. (2012). QSAR Prediction of Aqueous Solubility&#8217;s of Some Pharmaceutical Compounds by Chemometrics Methods.\u00a0<a href=\"https:\/\/doi.org\/10.15228\/2012.v02.i03.p02\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>, 2(3), 112-116<\/a>. https:\/\/doi.org\/10.15228\/2012.v02.i03.p02<\/p><p><strong>ACS Style<\/strong><br \/>Azizi, A.; Niazi, A.; Mahmoudzadeh, S.; Najafi, V. QSAR Prediction of Aqueous Solubility&#8217;s of Some Pharmaceutical Compounds by Chemometrics Methods.\u00a0<a href=\"https:\/\/doi.org\/10.15228\/2012.v02.i03.p02\" target=\"_blank\" rel=\"noopener\"><em>Pak. J. Chem.<\/em>\u00a02012, 2, 112-116<\/a>. https:\/\/doi.org\/10.15228\/2012.v02.i03.p02<\/p><p><strong>AMA Style<\/strong><br \/>Azizi A, Niazi A, Mahmoudzadeh S, Najafi V. QSAR Prediction of Aqueous Solubility&#8217;s of Some Pharmaceutical Compounds by Chemometrics Methods.\u00a0<a href=\"https:\/\/doi.org\/10.15228\/2012.v02.i03.p02\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>. 2012; 2(3): 112-116<\/a>. https:\/\/doi.org\/10.15228\/2012.v02.i03.p02<\/p><p><strong>Chicago\/Turabian Style<\/strong><br \/>Azizi, A., A. Niazi, S. Mahmoudzadeh, and V. Najafi. 2012. &#8220;QSAR Prediction of Aqueous Solubility&#8217;s of Some Pharmaceutical Compounds by Chemometrics Methods&#8221;\u00a0<a href=\"https:\/\/doi.org\/10.15228\/2012.v02.i03.p02\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>\u00a02, no. 3: 112-116<\/a>. https:\/\/doi.org\/10.15228\/2012.v02.i03.p02<\/p><\/div><\/div><\/div><div class=\"item copyright\"><p><a href=\"https:\/\/creativecommons.org\/licenses\/by\/4.0\/\" rel=\"license\"><img decoding=\"async\" src=\"https:\/\/i.creativecommons.org\/l\/by\/4.0\/88x31.png\" alt=\"Creative Commons License\" \/><\/a><\/p><p>This work is licensed under a\u00a0<a href=\"https:\/\/creativecommons.org\/licenses\/by\/4.0\/\" rel=\"license\">Creative Commons Attribution 4.0 International License<\/a>.<\/p><\/div><\/div><\/article>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-b5fad34 e-con-full e-flex e-con e-child\" data-id=\"b5fad34\" data-element_type=\"container\">\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>Research Article | Open AccessVolume 2 | Issue 3 | Paper 02 |\u00a0 https:\/\/doi.org\/10.15228\/2012.v02.i03.p02 QSAR Prediction of Aqueous Solubility&#8217;s of Some Pharmaceutical Compounds by Chemometrics Methods A. Azizi Department of Applied Chemistry, Bu-Ali Sina University, Hamedan, 65174 Iran A. Niazi Department of Chemistry, Faculty of Science, Islamic Azad University, Arak Branch, Arak, Iran S. Mahmoudzadeh [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[1],"tags":[],"class_list":["post-1356","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v25.1 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>QSAR Prediction of Aqueous Solubility&#039;s of Some Pharmaceutical Compounds by Chemometrics Methods - Pakistan Journal of Chemistry<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/2012\/08\/31\/pjc-1812\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"QSAR Prediction of Aqueous Solubility&#039;s of Some Pharmaceutical Compounds by Chemometrics Methods - Pakistan Journal of Chemistry\" \/>\n<meta property=\"og:description\" content=\"Research Article | Open AccessVolume 2 | Issue 3 | Paper 02 |\u00a0 https:\/\/doi.org\/10.15228\/2012.v02.i03.p02 QSAR Prediction of Aqueous Solubility&#8217;s of Some Pharmaceutical Compounds by Chemometrics Methods A. 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