{"id":54073,"date":"2018-03-09T22:41:45","date_gmt":"2018-03-09T22:41:45","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/eines-computacionals-basades-en-lingo-per-al-disseny-molecular-i-la-prediccio-de-propietats\/"},"modified":"2018-03-09T22:41:45","modified_gmt":"2018-03-09T22:41:45","slug":"eines-computacionals-basades-en-lingo-per-al-disseny-molecular-i-la-prediccio-de-propietats","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica-organica\/eines-computacionals-basades-en-lingo-per-al-disseny-molecular-i-la-prediccio-de-propietats\/","title":{"rendered":"Eines computacionals basades en lingo per al disseny molecular i la predicci\u00f3 de propietats"},"content":{"rendered":"<h2>Tesis doctoral de <strong> David Vidal Montull <\/strong><\/h2>\n<p>El descubrimiento y desarrollo de f\u00e1rmacos es un proceso interdisciplinario y costoso, tanto en t\u00e9rminos econ\u00f3micos como temporales, en el cual las compa\u00f1\u00edas farmac\u00e9uticas pueden invertir, de media, 880 millones de d\u00f3lares y 15 a\u00f1os en investigaci\u00f3n, hasta que un f\u00e1rmaco consigue entrar en el mercado.     en este contexto, las metodolog\u00edas computacionales pueden ofrecer algunas ventajas significativa disminuyendo en 130 millones de d\u00f3lares y 0,8 a\u00f1os de media, el coste del proceso de descubrimiento y desarrollo de f\u00e1rmacos. Los m\u00e9todos lingo son metodolog\u00edas de an\u00e1lisis computacional altamente eficientes basadas en el an\u00e1lisis de los c\u00f3digos smiles, una representaci\u00f3n molecular textual altamente comprimida, que basada en el uso de mucha informaci\u00f3n impl\u00edcita contienen la misma informaci\u00f3n que cualquier otra representaci\u00f3n basada en una tabla de conectividad. Los m\u00e9todos lingo, est\u00e1n basados en un protocolo de fragmentaci\u00f3n de los c\u00f3digos smiles, que ha permitido el desarrollo de un m\u00e9todo de an\u00e1lisis de la similitud intermolecular, lingosim, que permite realizar 75.000 comparaciones por segundo.     de la misma manera, los m\u00e9todos lingo han permitido el generaci\u00f3n de modelos qsrp, denominados lingo-qspr, para la predicci\u00f3n de propiedades moleculares, como logp, logs o la psa, que permite el procesado de m\u00e1s de 120.000 mol\u00e9culas por segundo. La exactitud de estos modelos es comparable a la de los mejores m\u00e9todos existentes en la actualidad, pero su velocidad de c\u00e1lculo los supera, en muchos casos, en m\u00e1s de dos \u00f3rdenes de magnitud. Por otra parte, se ha desarrollado un protocolo automatizado para el uso pr\u00e1ctico del programa de docking autodock 3.0. Este protocolo incluye gran variedad de programas, tanto desarrollados en nuestro grupo como comerciales, que se encargan de llevar acabo de manera automatizada todas las tareas necesarias, generaci\u00f3n de la estructura 3d de los ligandos, realizaci\u00f3n de los c\u00e1lculos y an\u00e1lisi<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Eines computacionals basades en lingo per al disseny molecular i la predicci\u00f3 de propietats<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Eines computacionals basades en lingo per al disseny molecular i la predicci\u00f3 de propietats <\/li>\n<li><strong>Autor:<\/strong>\u00a0 David Vidal Montull <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 14\/07\/2006<\/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>Miquel Pons Vall\u00e9s<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: ernest Giralt lledo <\/li>\n<li>victor m. Segarra matamoros (vocal)<\/li>\n<li>federico Gago badenas (vocal)<\/li>\n<li>jordi Mestres lopez (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de David Vidal Montull El descubrimiento y desarrollo de f\u00e1rmacos es un proceso interdisciplinario y costoso, tanto en [&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":[951,457,416],"tags":[119386,1100,30211,119388,119387,83338],"class_list":["post-54073","post","type-post","status-publish","format-standard","hentry","category-barcelona","category-quimica-farmaceutica","category-quimica-organica","tag-david-vidal-montull","tag-ernest-giralt-lledo","tag-federico-gago-badenas","tag-jordi-mestres-lopez","tag-miquel-pons-vallas","tag-victor-m-segarra-matamoros"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/54073","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=54073"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/54073\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=54073"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=54073"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=54073"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}