{"id":1796,"date":"2023-12-15T20:17:15","date_gmt":"2023-12-16T04:17:15","guid":{"rendered":"https:\/\/molecularforecaster.mysites.io\/liverpool-chirochem\/"},"modified":"2026-09-18T17:56:15","modified_gmt":"2026-09-19T00:56:15","slug":"liverpool-chirochem","status":"publish","type":"page","link":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/liverpool-chirochem\/","title":{"rendered":"Liverpool Chirochem"},"content":{"rendered":"\n

Liverpool ChiroChem<\/p>\n<\/div><\/div>

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

En tant que CRO (organisme de recherche sous contrat) sp\u00e9cialis\u00e9 dans la chimie et ax\u00e9 sur l'espace chimique chiralement pur, Liverpool ChiroChem, LCC, est fier de sa compr\u00e9hension de la synth\u00e8se asym\u00e9trique. Pour r\u00e9pondre aux besoins en mati\u00e8re de d\u00e9couverte de m\u00e9dicaments, de l'identification des hits \u00e0 l'optimisation des lead, LCC nous a demand\u00e9 de l'aider \u00e0 d\u00e9velopper ses biblioth\u00e8ques virtuelles afin de les partager avec ses clients biotechnologiques et pharmaceutiques dans le monde entier. <\/p>\n

Compte tenu de notre expertise dans le domaine, nous avons travaill\u00e9 en \u00e9troite collaboration avec les scientifiques de LCC pour \u00e9tablir les sc\u00e9narios couvrant six r\u00e9actions chimiques qui seraient r\u00e9alis\u00e9es en interne. Certaines de ces r\u00e9actions \u00e9taient simples (par exemple, les couplages d'amides), tandis que d'autres n\u00e9cessitaient une manipulation particuli\u00e8re. Par exemple (voir figure ci-dessous) : <\/p>\n

    \n
  1. Diff\u00e9rents st\u00e9r\u00e9oisom\u00e8res pouvant \u00eatre g\u00e9n\u00e9r\u00e9s au cours d'une r\u00e9action (par exemple, une N-alkylation par amination r\u00e9ductrice)<\/li>\n
  2. Certains synthons, comme la diamine ci-dessous, contenaient plus d'une anse synth\u00e9tique. Nous avons virtuellement marqu\u00e9 l'atome r\u00e9actif, facilitant ainsi les transformations appropri\u00e9es et \u00e9vitant les produits secondaires ind\u00e9sirables. <\/li>\n<\/ol>\n

    Nous avons utilis\u00e9 notre plateforme propri\u00e9taire, principalement REACT2D, pour ex\u00e9cuter virtuellement les six r\u00e9actions et g\u00e9n\u00e9rer 1,3 million de produits uniques tout en conservant des informations st\u00e9r\u00e9ochimiques cruciales. Le synthon, le bloc de construction commercial et la voie de r\u00e9action sont cod\u00e9s pour chaque produit \u00e0 l'int\u00e9rieur d'un identifiant unique, ce qui permet de d\u00e9terminer facilement comment fabriquer l'une ou l'autre de ces mol\u00e9cules en laboratoire. <\/p>\n

    La biblioth\u00e8que virtuelle r\u00e9sultante a \u00e9t\u00e9 filtr\u00e9e pour d\u00e9tecter les propri\u00e9t\u00e9s similaires \u00e0 celles des m\u00e9dicaments, les groupes r\u00e9actifs ind\u00e9sirables et les doublons. Les distributions des principales propri\u00e9t\u00e9s physico-chimiques ont ensuite \u00e9t\u00e9 g\u00e9n\u00e9r\u00e9es avec Forecaster. Nous avons \u00e9galement \u00e9tudi\u00e9 les similitudes avec l'espace des brevets SureChEMBL et fourni des sous-ensembles regroup\u00e9s pour une navigation plus rapide. <\/p>\n

    L'\u00e9quipe d'LCC assure d\u00e9sormais la maintenance de la biblioth\u00e8que et sa version actuelle est disponible \u00e0 l'adresse : www.liverpoolchirochem.com\/3discovery-virtual-library<\/a>.<\/p>\n

    The physical results can now be synthesized in LCC's parallel synthesis laboratory in the UK.<\/p>\n<\/div><\/div><\/div>

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

    Sch\u00e9mas de r\u00e9action pour la cr\u00e9ation de biblioth\u00e8ques virtuelles<\/p>\n<\/div><\/div>

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

    Biblioth\u00e8que virtuelle finalis\u00e9e<\/p>\n<\/div><\/div><\/div><\/div><\/div>

    \n

    Molecular Forecaster a \u00e9num\u00e9r\u00e9 notre biblioth\u00e8que virtuelle 3Discovery\u2122 et a pris grand soin de nos exigences sp\u00e9cifiques. Leur \u00e9quipe a \u00e9t\u00e9 tr\u00e8s r\u00e9active \u00e0 toutes les questions que nous avons eues et \u00e0 tous les changements que nous avons demand\u00e9s au cours du processus - c'\u00e9tait un plaisir de travailler avec eux. <\/p>\n<\/blockquote>\n

    \u2013 Dr. Shaun Smullen, Liverpool ChiroChem<\/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-1796","page","type-page","status-publish","has-post-thumbnail","hentry"],"yoast_head":"\nLiverpool Chirochem - 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\/liverpool-chirochem\/\" \/>\n<meta property=\"og:locale\" content=\"fr_FR\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Liverpool Chirochem - Molecular Forecaster\" \/>\n<meta property=\"og:url\" content=\"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/liverpool-chirochem\/\" \/>\n<meta property=\"og:site_name\" content=\"Molecular Forecaster\" \/>\n<meta property=\"article:modified_time\" content=\"2026-09-19T00:56:15+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\\\/liverpool-chirochem\\\/\",\"url\":\"https:\\\/\\\/molecularforecaster.com\\\/fr\\\/cas-pratiques\\\/liverpool-chirochem\\\/\",\"name\":\"Liverpool Chirochem - 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