{"id":1208,"date":"2020-12-17T11:59:18","date_gmt":"2020-12-17T03:59:18","guid":{"rendered":"http:\/\/www.compmedchem.com\/en\/?page_id=1208"},"modified":"2021-03-06T21:09:14","modified_gmt":"2021-03-06T13:09:14","slug":"hierarchical-lead-optimization-pipeline","status":"publish","type":"page","link":"http:\/\/www.commedx.com\/en\/hierarchical-lead-optimization-pipeline\/","title":{"rendered":"Hierarchical Lead Optimization Pipeline"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-page\" data-elementor-id=\"1208\" class=\"elementor elementor-1208\" data-elementor-post-type=\"page\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-6b990866 elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"6b990866\" data-element_type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-420d929b\" data-id=\"420d929b\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-ed5fc89 elementor-widget elementor-widget-image\" data-id=\"ed5fc89\" data-element_type=\"widget\" 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<img fetchpriority=\"high\" decoding=\"async\" width=\"1024\" height=\"573\" src=\"http:\/\/www.commedx.com\/en\/wp-content\/uploads\/2020\/12\/lead-optimization-1024x573.png\" class=\"attachment-large size-large wp-image-1210\" alt=\"\" srcset=\"http:\/\/www.commedx.com\/en\/wp-content\/uploads\/2020\/12\/lead-optimization-1024x573.png 1024w, http:\/\/www.commedx.com\/en\/wp-content\/uploads\/2020\/12\/lead-optimization-300x168.png 300w, http:\/\/www.commedx.com\/en\/wp-content\/uploads\/2020\/12\/lead-optimization-768x429.png 768w, http:\/\/www.commedx.com\/en\/wp-content\/uploads\/2020\/12\/lead-optimization-600x335.png 600w, http:\/\/www.commedx.com\/en\/wp-content\/uploads\/2020\/12\/lead-optimization.png 1243w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/>\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 class=\"elementor-element elementor-element-eb40c95 elementor-widget elementor-widget-toggle\" data-id=\"eb40c95\" data-element_type=\"widget\" data-widget_type=\"toggle.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"elementor-toggle\">\n\t\t\t\t\t\t\t<div class=\"elementor-toggle-item\">\n\t\t\t\t\t<div id=\"elementor-tab-title-2461\" class=\"elementor-tab-title\" data-tab=\"1\" role=\"button\" aria-controls=\"elementor-tab-content-2461\" aria-expanded=\"false\">\n\t\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-toggle-icon elementor-toggle-icon-left\" aria-hidden=\"true\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-toggle-icon-closed\"><i class=\"fas fa-chevron-down\"><\/i><\/span>\n\t\t\t\t\t\t\t\t<span class=\"elementor-toggle-icon-opened\"><i class=\"elementor-toggle-icon-opened fas fa-chevron-up\"><\/i><\/span>\n\t\t\t\t\t\t\t\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t\t\t<a class=\"elementor-toggle-title\" tabindex=\"0\">Stege one<\/a>\n\t\t\t\t\t<\/div>\n\n\t\t\t\t\t<div id=\"elementor-tab-content-2461\" class=\"elementor-tab-content elementor-clearfix\" data-tab=\"1\" role=\"region\" aria-labelledby=\"elementor-tab-title-2461\"><p>Super large-scale molecular docking (number of hundreds of millions; speed 0.1-1 second)<\/p><\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t\t\t<div class=\"elementor-toggle-item\">\n\t\t\t\t\t<div id=\"elementor-tab-title-2462\" class=\"elementor-tab-title\" data-tab=\"2\" role=\"button\" aria-controls=\"elementor-tab-content-2462\" aria-expanded=\"false\">\n\t\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-toggle-icon elementor-toggle-icon-left\" aria-hidden=\"true\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-toggle-icon-closed\"><i class=\"fas fa-chevron-down\"><\/i><\/span>\n\t\t\t\t\t\t\t\t<span class=\"elementor-toggle-icon-opened\"><i class=\"elementor-toggle-icon-opened fas fa-chevron-up\"><\/i><\/span>\n\t\t\t\t\t\t\t\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t\t\t<a class=\"elementor-toggle-title\" tabindex=\"0\">Stage two<\/a>\n\t\t\t\t\t<\/div>\n\n\t\t\t\t\t<div id=\"elementor-tab-content-2462\" class=\"elementor-tab-content elementor-clearfix\" data-tab=\"2\" role=\"region\" aria-labelledby=\"elementor-tab-title-2462\"><p>Energy minimization and MM-GB\/SA re-scoring (number of tens of thousands; speed: minutes)<\/p><\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t\t\t<div class=\"elementor-toggle-item\">\n\t\t\t\t\t<div id=\"elementor-tab-title-2463\" class=\"elementor-tab-title\" data-tab=\"3\" role=\"button\" aria-controls=\"elementor-tab-content-2463\" aria-expanded=\"false\">\n\t\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-toggle-icon elementor-toggle-icon-left\" aria-hidden=\"true\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-toggle-icon-closed\"><i class=\"fas fa-chevron-down\"><\/i><\/span>\n\t\t\t\t\t\t\t\t<span class=\"elementor-toggle-icon-opened\"><i class=\"elementor-toggle-icon-opened fas fa-chevron-up\"><\/i><\/span>\n\t\t\t\t\t\t\t\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t\t\t<a class=\"elementor-toggle-title\" tabindex=\"0\">Stage three<\/a>\n\t\t\t\t\t<\/div>\n\n\t\t\t\t\t<div id=\"elementor-tab-content-2463\" class=\"elementor-tab-content elementor-clearfix\" data-tab=\"3\" role=\"region\" aria-labelledby=\"elementor-tab-title-2463\"><p>MM-PB\/SA free energy calculation based on molecular dynamics (number of thousands; speed from hours to days)<\/p><\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t\t\t<div class=\"elementor-toggle-item\">\n\t\t\t\t\t<div id=\"elementor-tab-title-2464\" class=\"elementor-tab-title\" data-tab=\"4\" role=\"button\" aria-controls=\"elementor-tab-content-2464\" aria-expanded=\"false\">\n\t\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-toggle-icon elementor-toggle-icon-left\" aria-hidden=\"true\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-toggle-icon-closed\"><i class=\"fas fa-chevron-down\"><\/i><\/span>\n\t\t\t\t\t\t\t\t<span class=\"elementor-toggle-icon-opened\"><i class=\"elementor-toggle-icon-opened fas fa-chevron-up\"><\/i><\/span>\n\t\t\t\t\t\t\t\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t\t\t<a class=\"elementor-toggle-title\" tabindex=\"0\">Stage four<\/a>\n\t\t\t\t\t<\/div>\n\n\t\t\t\t\t<div id=\"elementor-tab-content-2464\" class=\"elementor-tab-content elementor-clearfix\" data-tab=\"4\" role=\"region\" aria-labelledby=\"elementor-tab-title-2464\"><p>Free energy perturbation (FEP)\/thermodynamic integration (Ti), and Umbrella sampling (PMF) free energy calculation (number of hundreds; speed of days)<\/p><\/div>\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<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>Stege one Super large-scale molecular docking (number of hundreds of millions; speed 0.1-1 second) Stage two Energy minimization and MM-GB\/SA re-scoring (number of tens of thousands; speed: minutes) Stage three MM-PB\/SA free energy calculation based on molecular dynamics (number of thousands; speed from hours to days) Stage four Free energy perturbation (FEP)\/thermodynamic integration (Ti), and &hellip;<\/p>\n<p class=\"read-more\"> <a class=\"\" href=\"http:\/\/www.commedx.com\/en\/hierarchical-lead-optimization-pipeline\/\"> <span class=\"screen-reader-text\">Hierarchical Lead Optimization Pipeline<\/span> Read More &raquo;<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"site-sidebar-layout":"default","site-content-layout":"default","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"default","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","footnotes":""},"_links":{"self":[{"href":"http:\/\/www.commedx.com\/en\/wp-json\/wp\/v2\/pages\/1208"}],"collection":[{"href":"http:\/\/www.commedx.com\/en\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"http:\/\/www.commedx.com\/en\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"http:\/\/www.commedx.com\/en\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/www.commedx.com\/en\/wp-json\/wp\/v2\/comments?post=1208"}],"version-history":[{"count":4,"href":"http:\/\/www.commedx.com\/en\/wp-json\/wp\/v2\/pages\/1208\/revisions"}],"predecessor-version":[{"id":1550,"href":"http:\/\/www.commedx.com\/en\/wp-json\/wp\/v2\/pages\/1208\/revisions\/1550"}],"wp:attachment":[{"href":"http:\/\/www.commedx.com\/en\/wp-json\/wp\/v2\/media?parent=1208"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}