{"id":99520,"date":"2010-04-03T00:00:00","date_gmt":"2010-04-03T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/development-of-high-performance-algorithms-for-a-new-generation-of-versatile-molecular-descriptors-the-pentacle-software\/"},"modified":"2010-04-03T00:00:00","modified_gmt":"2010-04-03T00:00:00","slug":"development-of-high-performance-algorithms-for-a-new-generation-of-versatile-molecular-descriptors-the-pentacle-software","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/software\/development-of-high-performance-algorithms-for-a-new-generation-of-versatile-molecular-descriptors-the-pentacle-software\/","title":{"rendered":"Development of high-performance algorithms for a new generation of versatile molecular descriptors. the pentacle software."},"content":{"rendered":"<h2>Tesis doctoral de <strong> \u00e1ngel Dur\u00e1n Alcaide <\/strong><\/h2>\n<p>El trabajo que se presenta en esta tesis se ha centrado en el desarrollo de algoritmos de altas prestaciones para la obtenci\u00f3n de una nueva generaci\u00f3n de descriptores moleculares, con numerosas ventajas con respecto a sus predecesores, adecuados para diversas aplicaciones en el \u00e1rea del dise\u00f1o de f\u00e1rmacos, y en su implementaci\u00f3n en un programa cient\u00edfico de calidad comercial (pentacle).  inicialmente se desarroll\u00f3 un nuevo algoritmo de discretizaci\u00f3n de campos de interacci\u00f3n molecular (amanda) que permite extraer eficientemente las regiones de m\u00e1ximo inter\u00e9s. Este algoritmo fue incorporado en una nueva generaci\u00f3n de descriptores moleculares independientes del alineamiento, denominados grind-2. La rapidez y eficiencia del nuevo algoritmo permitieron aplicar estos descriptores en cribados virtuale. Por \u00faltimo, se puso a punto un nuevo algoritmo de codificaci\u00f3n independiente de alineamiento (clacc) que permite obtener modelos cuantitativos de relaci\u00f3n estructura-actividad con mejor capacidad predictiva y mucho m\u00e1s f\u00e1ciles de interpretar que los obtenidos con otros m\u00e9todos.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Development of high-performance algorithms for a new generation of versatile molecular descriptors. the pentacle software.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Development of high-performance algorithms for a new generation of versatile molecular descriptors. the pentacle software. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 \u00e1ngel Dur\u00e1n Alcaide <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Pompeu fabra<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 04\/03\/2010<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Manuel Pastor Maeso<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: gerhard f. Ecker <\/li>\n<li>fabien Fontaine (vocal)<\/li>\n<li>jordi Mestres lopez (vocal)<\/li>\n<li>jordi Quintana ru\u00edz (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de \u00e1ngel Dur\u00e1n Alcaide El trabajo que se presenta en esta tesis se ha centrado en el desarrollo [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","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":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"footnotes":""},"categories":[16880,17670,18712,15624],"tags":[203066,157253,203067,119388,195532,17671],"class_list":["post-99520","post","type-post","status-publish","format-standard","hentry","category-construccion-de-algoritmos","category-diseno-sintesis-y-estudio-de-nuevos-farmacos","category-pompeu-fabra","category-software","tag-angel-duran-alcaide","tag-fabien-fontaine","tag-gerhard-f-ecker","tag-jordi-mestres-lopez","tag-jordi-quintana-ruiz","tag-manuel-pastor-maeso"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/99520","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/comments?post=99520"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/99520\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=99520"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=99520"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=99520"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}