{"id":100510,"date":"2018-03-11T10:22:02","date_gmt":"2018-03-11T10:22:02","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/computational-tools-for-chemical-space-exploration\/"},"modified":"2018-03-11T10:22:02","modified_gmt":"2018-03-11T10:22:02","slug":"computational-tools-for-chemical-space-exploration","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/barcelona\/computational-tools-for-chemical-space-exploration\/","title":{"rendered":"Computational tools for chemical space exploration"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Giovanni Cincilla <\/strong><\/h2>\n<p>Mi tesis doctoral,  titulada \u00abcomputational tools for chemical space exploration\u00bb, est\u00e1 enfocada en la dinamizaci\u00f3n de las fases iniciales del proceso de descubrimiento y desarrollo de f\u00e1rmacos y puede ser dividida en dos proyectos. 1.\t Desarrollo de un m\u00e9todo para estructurar grandes  quimiotecas (librer\u00edas qu\u00edmicas). El m\u00e9todo se funda en: \u00c2\u00bf\t innovadores descriptores  moleculares lineares (lingo) que permiten calcular de manera ultra r\u00e1pida la similaridad y importantes propiedades qu\u00edmicof\u00edsicas de compuestos. \u00c2\u00bf\t un novedoso algoritmo de clustering (affinity propagation clustering). la estructura del espacio qu\u00edmico analizado, que se obtiene por la aplicaci\u00f3n del m\u00e9todo desarrollado permite: \u00c2\u00bf\tun r\u00e1pido acceso a la informaci\u00f3n f\u00edsica, qu\u00edmica y biol\u00f3gica contenida en la base de datos. \u00c2\u00bf\t una organizaci\u00f3n de las mol\u00e9culas \u00fatil para an\u00e1lisis de tipo qspr (quantitative structure-property relationship) y qsar  (quantitative structure-activity relationship). 2.\t Implementaci\u00f3n de una nueva funci\u00f3n de scoring para el programa de docking molecular autodock 3.0 que proporciona un tratamiento modificado de la solvataci\u00f3n. Las modificaciones introducidas tienen el efecto de mejorar la estimaci\u00f3n de la estructura y la energ\u00eda uni\u00f3n de complejos ligandos-proteinas.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Computational tools for chemical space exploration<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Computational tools for chemical space exploration <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Giovanni Cincilla <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 23\/04\/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>Miquel Pons Valles<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: robert Konrat <\/li>\n<li>xavier Barril alonso (vocal)<\/li>\n<li>  (vocal)<\/li>\n<li>  (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Giovanni Cincilla Mi tesis doctoral, titulada \u00abcomputational tools for chemical space exploration\u00bb, est\u00e1 enfocada en la dinamizaci\u00f3n [&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 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