{"id":5044,"date":"2024-11-11T17:17:08","date_gmt":"2024-11-11T15:17:08","guid":{"rendered":"https:\/\/nwww.crs4.it\/?page_id=5044"},"modified":"2025-04-24T20:41:57","modified_gmt":"2025-04-24T18:41:57","slug":"method-for-determining-values-of-molecular-properties","status":"publish","type":"page","link":"https:\/\/www.crs4.it\/en\/patents-and-trademarks\/method-for-determining-values-of-molecular-properties\/","title":{"rendered":"Method for determining values of molecular properties"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-page\" data-elementor-id=\"5044\" class=\"elementor elementor-5044 elementor-1961\" data-elementor-post-type=\"page\">\n\t\t\t\t<div class=\"elementor-element elementor-element-d7d27de e-flex e-con-boxed e-con e-parent\" data-id=\"d7d27de\" data-element_type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;,&quot;ekit_has_onepagescroll_dot&quot;:&quot;yes&quot;}\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t<div class=\"elementor-element elementor-element-ad4e49a e-con-full e-flex e-con e-child\" data-id=\"ad4e49a\" data-element_type=\"container\" data-settings=\"{&quot;ekit_has_onepagescroll_dot&quot;:&quot;yes&quot;}\">\n\t\t\t\t<div class=\"elementor-element elementor-element-49a7406 elementor-widget elementor-widget-heading\" data-id=\"49a7406\" data-element_type=\"widget\" data-settings=\"{&quot;ekit_we_effect_on&quot;:&quot;none&quot;}\" data-widget_type=\"heading.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<h1 class=\"elementor-heading-title elementor-size-default\">Method for determining values of molecular properties<\/h1>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-d194ffa e-flex e-con-boxed e-con e-parent\" data-id=\"d194ffa\" data-element_type=\"container\" data-settings=\"{&quot;ekit_has_onepagescroll_dot&quot;:&quot;yes&quot;}\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t\t\t<div class=\"elementor-element elementor-element-6ec2389 elementor-widget elementor-widget-html\" data-id=\"6ec2389\" data-element_type=\"widget\" data-settings=\"{&quot;ekit_we_effect_on&quot;:&quot;none&quot;}\" data-widget_type=\"html.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<script src=\"\/crs4_js\/people-details.js\"><\/script>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-f9db3ec e-flex e-con-boxed e-con e-parent\" data-id=\"f9db3ec\" data-element_type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;,&quot;ekit_has_onepagescroll_dot&quot;:&quot;yes&quot;}\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t<div class=\"elementor-element elementor-element-dd93408 e-con-full e-flex e-con e-child\" data-id=\"dd93408\" data-element_type=\"container\" data-settings=\"{&quot;ekit_has_onepagescroll_dot&quot;:&quot;yes&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-11799db e-con-full e-flex e-con e-child\" data-id=\"11799db\" data-element_type=\"container\" data-settings=\"{&quot;ekit_has_onepagescroll_dot&quot;:&quot;yes&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-7a4fde9 e-con-full e-flex e-con e-child\" data-id=\"7a4fde9\" data-element_type=\"container\" data-settings=\"{&quot;ekit_has_onepagescroll_dot&quot;:&quot;yes&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-95d16c0 e-con-full e-flex e-con e-child\" data-id=\"95d16c0\" data-element_type=\"container\" data-settings=\"{&quot;ekit_has_onepagescroll_dot&quot;:&quot;yes&quot;}\">\n\t\t\t\t<div class=\"elementor-element elementor-element-e7d5748 elementor-widget elementor-widget-image\" data-id=\"e7d5748\" data-element_type=\"widget\" data-settings=\"{&quot;ekit_we_effect_on&quot;:&quot;none&quot;}\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<img fetchpriority=\"high\" decoding=\"async\" width=\"800\" height=\"659\" src=\"https:\/\/www.crs4.it\/wp-content\/uploads\/Method-for-determining-values-of-molecular-properties-2-1024x843.png\" class=\"attachment-large size-large wp-image-4000\" alt=\"\" srcset=\"https:\/\/www.crs4.it\/wp-content\/uploads\/Method-for-determining-values-of-molecular-properties-2-1024x843.png 1024w, https:\/\/www.crs4.it\/wp-content\/uploads\/Method-for-determining-values-of-molecular-properties-2-300x247.png 300w, https:\/\/www.crs4.it\/wp-content\/uploads\/Method-for-determining-values-of-molecular-properties-2-768x633.png 768w, https:\/\/www.crs4.it\/wp-content\/uploads\/Method-for-determining-values-of-molecular-properties-2.png 1440w\" sizes=\"(max-width: 800px) 100vw, 800px\" \/>\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-cb2139a elementor-widget elementor-widget-text-editor\" data-id=\"cb2139a\" data-element_type=\"widget\" data-settings=\"{&quot;ekit_we_effect_on&quot;:&quot;none&quot;}\" 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<div class=\"row-fluid \">\n<div class=\"span9 \">\n\nA value of a property of a molecule (M1 ) of interest is determined by performing, through an electronic processor, the following operations: a molecular data base (DB) is processed by determining a plurality of atomic types (T1, T2, T3, T4, T5) associated with the atoms (10DB, 20DB, 30DB, 40DB) of the surveyed molecules (MDB1, MDB2) in the data base (DB); for a plurality of reference molecules (M2, M3, M4), the values of which are known in connection to said property, the atomic types of the constituent atoms (210, 420) are determined; the atomic types of the atoms (10, 20, 30) of the molecule (M1 ) of interest are determined; by regressing to known values of the property of the reference molecules (M2, M3, M4), corresponding contribution values of the atomic types are obtained; the value of the property of the molecule (M1 ) of interest is calculated as a combination of the contribution values, obtained through a regression, of the atomic types of the molecule (M1 ) of interest.\n<strong><a href=\"https:\/\/patentimages.storage.googleapis.com\/62\/e3\/be\/a6bb9002cadfb2\/WO2014033670A2.pdf\">PDF<\/a><\/strong>\u00a0&#8211;\u00a0<a href=\"https:\/\/worldwide.espacenet.com\/patent\/search\/family\/047046681\/publication\/WO2014033670A2?q=WO2014033670A2\" class=\"broken_link\">Espacenet<\/a>\n\n<\/div>\n<\/div>\n<div class=\"row-fluid \">\n<div class=\"span3 \"><\/div>\n<div class=\"span4 \">\n\n<strong>Application filed<\/strong>: 30\/08\/2013 by Crs4 S.R.L.\n<strong>Publication<\/strong>: 06\/03\/2014 of WO2014033670A2\n<strong>Inventors<\/strong>:\u00a0<a href=\"javascript:PeopleDetails.showAuthorDetails('110')\">Maria Valentini<\/a>,\u00a0<a href=\"javascript:PeopleDetails.showAuthorDetails('169')\">Detlef Walter Maria Hofmann<\/a>,\u00a0<a href=\"javascript:PeopleDetails.showAuthorDetails('107')\">Enrico Pieroni<\/a>\n\n<\/div>\n<div class=\"span5 \">\n\n<strong>Classifications<\/strong>:\n<ul>\n \t<li>G16C20\/30 Prediction of properties of chemical compounds, compositions or mixtures<\/li>\n \t<li>G16C20\/70 Machine learning, data mining or chemometrics<\/li>\n<\/ul>\n<\/div>\n<\/div>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-4694913 e-flex e-con-boxed e-con e-parent\" data-id=\"4694913\" data-element_type=\"container\" data-settings=\"{&quot;ekit_has_onepagescroll_dot&quot;:&quot;yes&quot;}\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t\t\t<div class=\"elementor-element elementor-element-4c0fe39 elementor-align-center elementor-widget elementor-widget-button\" data-id=\"4c0fe39\" data-element_type=\"widget\" data-settings=\"{&quot;ekit_we_effect_on&quot;:&quot;none&quot;}\" data-widget_type=\"button.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<div class=\"elementor-button-wrapper\">\n\t\t\t\t\t<a class=\"elementor-button elementor-button-link elementor-size-sm\" href=\"https:\/\/www.crs4.it\/en\/patents-and-trademarks\">\n\t\t\t\t\t\t<span class=\"elementor-button-content-wrapper\">\n\t\t\t\t\t\t\t\t\t<span class=\"elementor-button-text\">VIEW ALL PATENTS AND TRADEMARKS<\/span>\n\t\t\t\t\t<\/span>\n\t\t\t\t\t<\/a>\n\t\t\t\t<\/div>\n\t\t\t\t\t\t\t\t<\/div>\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>A value of a property of a molecule (M1 ) of interest is determined by performing, through an electronic processor, the following operations: a molecular data base (DB) is processed by determining a plurality of atomic types (T1, T2, T3, T4, T5) associated with the atoms (10DB, 20DB, 30DB, 40DB) of the surveyed molecules (MDB1, [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"parent":4831,"menu_order":3,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_acf_changed":false,"footnotes":""},"class_list":["post-5044","page","type-page","status-publish","hentry"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v25.9 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Method for determining values of molecular properties - CRS4<\/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:\/\/www.crs4.it\/en\/patents-and-trademarks\/method-for-determining-values-of-molecular-properties\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" 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