{"id":1805,"date":"2023-12-15T20:47:03","date_gmt":"2023-12-16T04:47:03","guid":{"rendered":"https:\/\/molecularforecaster.mysites.io\/inixium\/"},"modified":"2026-09-18T17:56:23","modified_gmt":"2026-09-19T00:56:23","slug":"inixium","status":"publish","type":"page","link":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/","title":{"rendered":"Inixium"},"content":{"rendered":"\n

Inixium<\/p>\n<\/div><\/div>

Retour aux \u00e9tudes de cas<\/a><\/div><\/div><\/div><\/div>

Dans le cadre de notre collaboration de plusieurs ann\u00e9es avec IniXium<\/a> (Laval, Qu\u00e9bec), nous avons apport\u00e9 nos connaissances et notre expertise en informatique pour la caract\u00e9risation et l'expansion de leur biblioth\u00e8que de fragments solubles et diversifi\u00e9s. Certains de nos travaux sont pr\u00e9sent\u00e9s ci-dessous.<\/p>\n

Nous avons commenc\u00e9 par analyser la biblioth\u00e8que interne de fragments d'IniXium. Nous avons utilis\u00e9 nos outils de chimie computationnelle pour calculer plus de 50 descripteurs (poids mol\u00e9culaire, logP, ...) et pour \u00e9tablir un sch\u00e9ma physico-chimique de la biblioth\u00e8que. L'un de ces descripteurs \u00e9tait la solubilit\u00e9<\/strong>. L'excellente qualit\u00e9 des donn\u00e9es de solubilit\u00e9 aqueuse g\u00e9n\u00e9r\u00e9es en interne par IniXium pour leur biblioth\u00e8que de fragments nous a \u00e9galement donn\u00e9 l'occasion d'\u00e9valuer notre pr\u00e9dicteur de solubilit\u00e9 d\u00e9riv\u00e9 de l'apprentissage machine (ML). Nous avons profit\u00e9 de cette occasion pour \u00e9tablir des seuils de solubilit\u00e9 qui garantissent une probabilit\u00e9 accrue de discrimination entre les compos\u00e9s solubles et insolubles, ce qui nous a permis de rechercher et de s\u00e9lectionner uniquement des fragments solubles \u00e0 inclure dans leurs biblioth\u00e8ques. <\/p>\n

Avec ce plan physico-chimique en main, nous avons virtuellement \u00e9chantillonn\u00e9 l'espace chimique du march\u00e9 pour permettre \u00e0 IniXium de :<\/p>\n

    \n
  1. d'\u00e9largir sa biblioth\u00e8que existante avec des fragments apparent\u00e9s et<\/li>\n
  2. de compl\u00e9ter sa biblioth\u00e8que avec des fragments chimiquement diff\u00e9rents les uns des autres et de la biblioth\u00e8que d'origine, tout en conservant les propri\u00e9t\u00e9s chimiques souhait\u00e9es.<\/li>\n<\/ol>\n

    Une biblioth\u00e8que \u00e9largie et diversifi\u00e9e de fragments solubles permettrait \u00e0 IniXium d'explorer de nouvelles cibles prot\u00e9iques et d'atteindre ainsi un plus grand nombre de clients.<\/p>\n

    En tant que fournisseur de services de qualit\u00e9, IniXium doit \u00eatre pr\u00eat \u00e0 cribler exp\u00e9rimentalement des analogues de tout r\u00e9sultat positif obtenu lors d'un premier criblage de fragments, en plus de cribler un ensemble diversifi\u00e9 de fragments d\u00e8s le d\u00e9part. Par cons\u00e9quent, pour (1) et (2), nous avons utilis\u00e9 nos outils chimiques pour rechercher des sous-structures et des fragments chimiquement similaires\/dissemblables. Notre recherche bas\u00e9e sur les graphes a \u00e9t\u00e9 effectu\u00e9e avec Forecaster sur plus de 15 millions de compos\u00e9s provenant de partenaires de confiance tels que Chemspace et Enamine. Nous avons identifi\u00e9 entre 5 et 50 analogues structurels appropri\u00e9s pour chaque mol\u00e9cule de la biblioth\u00e8que originale, et un total de 1956 fragments chimiquement distincts pour la m\u00eame biblioth\u00e8que. Nous avons ensuite partag\u00e9 ces donn\u00e9es avec nos coll\u00e8gues d'IniXium afin qu'ils les utilisent pour leurs clients. <\/span><\/p>\n

    L'\u00e9quipe d'IniXium indique que son objectif principal \u00e9tait de caract\u00e9riser et d'\u00e9tendre sa biblioth\u00e8que de fragments de diff\u00e9rentes mani\u00e8res. Cet objectif a \u00e9t\u00e9 atteint et le projet a produit tous les r\u00e9sultats escompt\u00e9s. <\/p>\n

    Tout au long de ce partenariat, la communication fructueuse entre nos \u00e9quipes a \u00e9t\u00e9 l'un des points forts. En associant nos diverses connaissances et comp\u00e9tences, nous avons cr\u00e9\u00e9 une collaboration mutuellement b\u00e9n\u00e9fique qui met en \u00e9vidence l'utilit\u00e9 des outils informatiques dans le d\u00e9veloppement de biblioth\u00e8ques de compos\u00e9s de haute qualit\u00e9. Merci \u00e0 IniXium de nous avoir fait confiance et d'avoir \u00e9t\u00e9 notre partenaire de confiance, sur plusieurs projets, pendant plus de trois ans. <\/p>\n<\/div><\/div><\/div>

    <\/span><\/a><\/div>

    D\u00e9veloppement du flux de travail pour l'expansion de la biblioth\u00e8que<\/p>\n<\/div><\/div><\/div><\/div><\/div>

    \n

    Nous recommandons vivement MFI. Ils sont tr\u00e8s transparents et vous diront ce qu'ils peuvent ou ne peuvent pas faire. <\/p>\n<\/blockquote>\n

    \u2013Dr. James F\u00e9thi\u00e8re, Inixium <\/em><\/strong><\/p>\n<\/div><\/div><\/div><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":2,"featured_media":2535,"parent":1808,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1805","page","type-page","status-publish","has-post-thumbnail","hentry"],"yoast_head":"\nInixium - Molecular Forecaster<\/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:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/\" \/>\n<meta property=\"og:locale\" content=\"fr_FR\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Inixium - Molecular Forecaster\" \/>\n<meta property=\"og:url\" content=\"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/\" \/>\n<meta property=\"og:site_name\" content=\"Molecular Forecaster\" \/>\n<meta property=\"article:modified_time\" content=\"2026-09-19T00:56:23+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2024\/01\/MFI_Feature.png\" \/>\n\t<meta property=\"og:image:width\" content=\"1991\" \/>\n\t<meta property=\"og:image:height\" content=\"1042\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/png\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:site\" content=\"@molforecaster\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\\\/\\\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/cas-pratiques\\\/inixium\\\/\",\"url\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/cas-pratiques\\\/inixium\\\/\",\"name\":\"Inixium - Molecular Forecaster\",\"isPartOf\":{\"@id\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/#website\"},\"primaryImageOfPage\":{\"@id\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/cas-pratiques\\\/inixium\\\/#primaryimage\"},\"image\":{\"@id\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/cas-pratiques\\\/inixium\\\/#primaryimage\"},\"thumbnailUrl\":\"https:\\\/\\\/molecularforecaster.com\\\/wp-content\\\/uploads\\\/2024\\\/01\\\/MFI_Feature.png\",\"datePublished\":\"2023-12-16T04:47:03+00:00\",\"dateModified\":\"2026-09-19T00:56:23+00:00\",\"breadcrumb\":{\"@id\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/cas-pratiques\\\/inixium\\\/#breadcrumb\"},\"inLanguage\":\"fr-FR\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/cas-pratiques\\\/inixium\\\/\"]}]},{\"@type\":\"ImageObject\",\"inLanguage\":\"fr-FR\",\"@id\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/cas-pratiques\\\/inixium\\\/#primaryimage\",\"url\":\"https:\\\/\\\/molecularforecaster.com\\\/wp-content\\\/uploads\\\/2024\\\/01\\\/MFI_Feature.png\",\"contentUrl\":\"https:\\\/\\\/molecularforecaster.com\\\/wp-content\\\/uploads\\\/2024\\\/01\\\/MFI_Feature.png\",\"width\":1991,\"height\":1042},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/cas-pratiques\\\/inixium\\\/#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Home\",\"item\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Cas Pratiques\",\"item\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/cas-pratiques\\\/\"},{\"@type\":\"ListItem\",\"position\":3,\"name\":\"Inixium\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/#website\",\"url\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/\",\"name\":\"Molecular Forecaster\",\"description\":\"Research-as a-Service to create more certainty in drug discovery\",\"publisher\":{\"@id\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/#organization\"},\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/?s={search_term_string}\"},\"query-input\":{\"@type\":\"PropertyValueSpecification\",\"valueRequired\":true,\"valueName\":\"search_term_string\"}}],\"inLanguage\":\"fr-FR\"},{\"@type\":\"Organization\",\"@id\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/#organization\",\"name\":\"Molecular Forecaster\",\"url\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/\",\"logo\":{\"@type\":\"ImageObject\",\"inLanguage\":\"fr-FR\",\"@id\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/#\\\/schema\\\/logo\\\/image\\\/\",\"url\":\"https:\\\/\\\/molecularforecaster.com\\\/wp-content\\\/uploads\\\/2023\\\/12\\\/MFI_Logo.png\",\"contentUrl\":\"https:\\\/\\\/molecularforecaster.com\\\/wp-content\\\/uploads\\\/2023\\\/12\\\/MFI_Logo.png\",\"width\":642,\"height\":260,\"caption\":\"Molecular Forecaster\"},\"image\":{\"@id\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/#\\\/schema\\\/logo\\\/image\\\/\"},\"sameAs\":[\"https:\\\/\\\/x.com\\\/molforecaster\",\"https:\\\/\\\/www.linkedin.com\\\/company\\\/molecular-forecaster\\\/\",\"https:\\\/\\\/www.youtube.com\\\/channel\\\/UC3fJ27NvPDqtJ8BgcNApWwA\"]}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"Inixium - Molecular Forecaster","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/","og_locale":"fr_FR","og_type":"article","og_title":"Inixium - Molecular Forecaster","og_url":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/","og_site_name":"Molecular Forecaster","article_modified_time":"2026-09-19T00:56:23+00:00","og_image":[{"width":1991,"height":1042,"url":"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2024\/01\/MFI_Feature.png","type":"image\/png"}],"twitter_card":"summary_large_image","twitter_site":"@molforecaster","schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"WebPage","@id":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/","url":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/","name":"Inixium - Molecular Forecaster","isPartOf":{"@id":"https:\/\/molecularforecaster.com\/fr\/#website"},"primaryImageOfPage":{"@id":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/#primaryimage"},"image":{"@id":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/#primaryimage"},"thumbnailUrl":"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2024\/01\/MFI_Feature.png","datePublished":"2023-12-16T04:47:03+00:00","dateModified":"2026-09-19T00:56:23+00:00","breadcrumb":{"@id":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/#breadcrumb"},"inLanguage":"fr-FR","potentialAction":[{"@type":"ReadAction","target":["https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/"]}]},{"@type":"ImageObject","inLanguage":"fr-FR","@id":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/#primaryimage","url":"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2024\/01\/MFI_Feature.png","contentUrl":"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2024\/01\/MFI_Feature.png","width":1991,"height":1042},{"@type":"BreadcrumbList","@id":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/inixium\/#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"Home","item":"https:\/\/molecularforecaster.com\/fr\/"},{"@type":"ListItem","position":2,"name":"Cas Pratiques","item":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/"},{"@type":"ListItem","position":3,"name":"Inixium"}]},{"@type":"WebSite","@id":"https:\/\/molecularforecaster.com\/fr\/#website","url":"https:\/\/molecularforecaster.com\/fr\/","name":"Molecular Forecaster","description":"Research-as a-Service to create more certainty in drug discovery","publisher":{"@id":"https:\/\/molecularforecaster.com\/fr\/#organization"},"potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"https:\/\/molecularforecaster.com\/fr\/?s={search_term_string}"},"query-input":{"@type":"PropertyValueSpecification","valueRequired":true,"valueName":"search_term_string"}}],"inLanguage":"fr-FR"},{"@type":"Organization","@id":"https:\/\/molecularforecaster.com\/fr\/#organization","name":"Molecular Forecaster","url":"https:\/\/molecularforecaster.com\/fr\/","logo":{"@type":"ImageObject","inLanguage":"fr-FR","@id":"https:\/\/molecularforecaster.com\/fr\/#\/schema\/logo\/image\/","url":"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/MFI_Logo.png","contentUrl":"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/MFI_Logo.png","width":642,"height":260,"caption":"Molecular Forecaster"},"image":{"@id":"https:\/\/molecularforecaster.com\/fr\/#\/schema\/logo\/image\/"},"sameAs":["https:\/\/x.com\/molforecaster","https:\/\/www.linkedin.com\/company\/molecular-forecaster\/","https:\/\/www.youtube.com\/channel\/UC3fJ27NvPDqtJ8BgcNApWwA"]}]}},"_links":{"self":[{"href":"https:\/\/molecularforecaster.com\/fr\/wp-json\/wp\/v2\/pages\/1805","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/molecularforecaster.com\/fr\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/molecularforecaster.com\/fr\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/molecularforecaster.com\/fr\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/molecularforecaster.com\/fr\/wp-json\/wp\/v2\/comments?post=1805"}],"version-history":[{"count":1,"href":"https:\/\/molecularforecaster.com\/fr\/wp-json\/wp\/v2\/pages\/1805\/revisions"}],"predecessor-version":[{"id":6404,"href":"https:\/\/molecularforecaster.com\/fr\/wp-json\/wp\/v2\/pages\/1805\/revisions\/6404"}],"up":[{"embeddable":true,"href":"https:\/\/molecularforecaster.com\/fr\/wp-json\/wp\/v2\/pages\/1808"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/molecularforecaster.com\/fr\/wp-json\/wp\/v2\/media\/2535"}],"wp:attachment":[{"href":"https:\/\/molecularforecaster.com\/fr\/wp-json\/wp\/v2\/media?parent=1805"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}