{"id":1799,"date":"2023-12-15T20:33:47","date_gmt":"2023-12-16T04:33:47","guid":{"rendered":"https:\/\/molecularforecaster.mysites.io\/alchem-laboratories\/"},"modified":"2026-09-18T17:56:17","modified_gmt":"2026-09-19T00:56:17","slug":"alchem-laboratories","status":"publish","type":"page","link":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/alchem-laboratories\/","title":{"rendered":"Alchem Laboratories"},"content":{"rendered":"\n<div class=\"et_pb_section_0 et_pb_section et_section_regular et_block_section\"><div class=\"et_pb_row_0 et_pb_row et_block_row\"><div class=\"et_pb_column_0 et_pb_column et_pb_column_4_4 et-last-child et_block_column et_pb_css_mix_blend_mode_passthrough\"><div class=\"et_pb_text_0 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><p>Alchem Laboratories<\/p>\n<\/div><\/div><div class=\"et_pb_module et_pb_button_module_wrapper et_pb_button_0_wrapper\"><a class=\"et_pb_button_0 et_pb_button et_pb_bg_layout_light et_pb_module et_block_module\" href=\"https:\/\/molecularforecaster.com\/?page_id=3999&#038;preview=true\" data-icon=\"&lt;\">Retour aux \u00e9tudes de cas<\/a><\/div><\/div><\/div><\/div><div class=\"et_pb_section_1 et_pb_section et_section_regular et_block_section\"><div class=\"et_pb_row_1 et_pb_row et_block_row\"><div class=\"et_pb_column_1 et_pb_column et_pb_column_2_3 et_block_column et_pb_css_mix_blend_mode_passthrough\"><div class=\"et_pb_text_1 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><p>En 2022, nous avons conclu des recherches dans le cadre de notre collaboration pluriannuelle avec <a href=\"https:\/\/www.alchem.com\/\">Alchem Laboratories Corporation<\/a> (\u00c9tats-Unis). Pendant trois ans, nous avons fourni une expertise computationnelle pour guider la conception de nouvelles th\u00e9rapies ciblant de multiples classes de prot\u00e9ines impliqu\u00e9es dans des fonctions biologiques critiques. Certains de nos travaux sont r\u00e9sum\u00e9s ci-dessous : <\/p>\n<p>Les prot\u00e9ines d'int\u00e9r\u00eat (un RCPG et une enzyme) disposaient d'un nombre insuffisant d'informations structurelles \u00e0 passer au crible. L'enzyme pr\u00e9sentait un d\u00e9fi suppl\u00e9mentaire puisqu'elle devait \u00eatre cibl\u00e9e de mani\u00e8re covalente. Nous avons \u00e9valu\u00e9 les mod\u00e8les de prot\u00e9ines que nous avons construits et l'applicabilit\u00e9 de notre logiciel de docking Fitted en utilisant les donn\u00e9es exp\u00e9rimentales structurelles et fonctionnelles rapport\u00e9es.<\/p>\n<p>Du point de vue de la chimie, nous avons d\u00e9velopp\u00e9 des biblioth\u00e8ques de compos\u00e9s pour le criblage virtuel : certaines d\u00e9riv\u00e9es de ~5M de compos\u00e9s fournis par notre partenaire de confiance <a href=\"https:\/\/chem-space.com\/\">Chemspace<\/a> et d'autres g\u00e9n\u00e9r\u00e9es virtuellement pour une synth\u00e8se personnalis\u00e9e. Nous avons utilis\u00e9 notre plateforme de d\u00e9couverte de m\u00e9dicaments Forecaster pour ajouter plus de 40 descripteurs physico-chimiques (poids mol\u00e9culaire, donneurs\/accepteurs de liaisons hydrog\u00e8ne, logP, etc.) \u00e0 ces mol\u00e9cules et pour filtrer les biblioth\u00e8ques en utilisant les r\u00e8gles courantes de la chimie m\u00e9dicinale. Nous avons proc\u00e9d\u00e9 \u00e0 des regroupements et nous nous sommes concentr\u00e9s sur la diversit\u00e9 et la similitude lorsque cela s'av\u00e9rait n\u00e9cessaire.<\/p>\n<p>Pour le RCPG, l'analyse visuelle et l'analyse des donn\u00e9es ont permis d'identifier 45 compos\u00e9s \u00e0 tester apr\u00e8s un premier criblage virtuel. Nous avons obtenu un taux de r\u00e9ussite de 20 % : neuf compos\u00e9s inf\u00e9rieurs \u00e0 10 \u00b5M, dont un antagoniste de niveau nanomolaire moyen (test\u00e9 exp\u00e9rimentalement dans des essais multir\u00e9plicatifs dose-r\u00e9ponse). Certains de ces compos\u00e9s ont montr\u00e9 par hasard une s\u00e9lectivit\u00e9 \u00e0 l'\u00e9gard d'autres membres de la famille des prot\u00e9ines et la plupart d'entre eux sont structurellement nouveaux par rapport aux ligands signal\u00e9s. Notre approche de conception de m\u00e9dicaments assist\u00e9e par ordinateur (CADD) a facilit\u00e9 les it\u00e9rations d'optimisation et les compos\u00e9s les plus prometteurs sont test\u00e9s dans des essais exp\u00e9rimentaux plus avanc\u00e9s.<\/p>\n<p>Pour notre enzyme, nous avons identifi\u00e9 60 compos\u00e9s \u00e0 tester apr\u00e8s un premier criblage virtuel. Le manque de r\u00e9activit\u00e9 (liants covalents) a entrav\u00e9 l'utilit\u00e9 des compos\u00e9s. Nous avons int\u00e9gr\u00e9 de nouvelles connaissances exp\u00e9rimentales et th\u00e9oriques dans notre mod\u00e9lisation et con\u00e7u un compos\u00e9 six fois plus performant que le meilleur de sa cat\u00e9gorie, ciblant plusieurs \u00e9tats enzymatiques - une propri\u00e9t\u00e9 essentielle qui fait d\u00e9faut \u00e0 la norme de soins actuelle.<\/p>\n<p>Dans les deux programmes, les compos\u00e9s ont montr\u00e9 une forte activit\u00e9 et d'excellentes propri\u00e9t\u00e9s ADMET in vitro et d'efficacit\u00e9, de toxicit\u00e9 \u00e0 dose unique et de pharmacocin\u00e9tique in vivo. Le compos\u00e9 principal de l'un des programmes est programm\u00e9 pour commencer les \u00e9tudes pr\u00e9cliniques de toxicologie BPL en 2024.<\/p>\n<p>Tout au long de notre collaboration, le transfert de connaissances entre nos \u00e9quipes a \u00e9t\u00e9 la cl\u00e9 de son succ\u00e8s. Le soutien mutuel dans la poursuite de diverses pistes de recherche a port\u00e9 ses fruits dans l'identification de nouveaux compos\u00e9s qui agissent sur des prot\u00e9ines impliqu\u00e9es dans des voies essentielles. De plus, de tels projets mettent en \u00e9vidence la valeur de la CADD et le rapport co\u00fbt-b\u00e9n\u00e9fice pour atteindre les r\u00e9sultats souhait\u00e9s en comparaison aux approches uniquement exp\u00e9rimentales.  <\/p>\n<\/div><\/div><\/div><div class=\"et_pb_column_2 et_pb_column et_pb_column_1_3 et-last-child et_block_column et_pb_css_mix_blend_mode_passthrough\"><div class=\"et_pb_image_0 et_pb_image et_pb_module et_block_module\"><a href=\"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_1.png\" class=\"et_pb_lightbox_image\"><span class=\"et_pb_image_wrap\"><img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_1.png\" width=\"1549\" height=\"477\" srcset=\"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_1.png 1549w, https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_1-1280x394.png 1280w, https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_1-980x302.png 980w, https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_1-480x148.png 480w\" sizes=\"(min-width: 0px) and (max-width: 480px) 480px, (min-width: 481px) and (max-width: 980px) 980px, (min-width: 981px) and (max-width: 1280px) 1280px, (min-width: 1281px) 1549px, 100vw\" class=\"wp-image-2219\" title=\"Alchem_project_1\" \/><\/span><\/a><\/div><div class=\"et_pb_text_2 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module et_pb_text_align_center\"><div class=\"et_pb_text_inner\"><p>Courbes ROC des mod\u00e8les construits pour les deux cibles<\/p>\n<\/div><\/div><div class=\"et_pb_image_1 et_pb_image et_pb_module et_block_module\"><a href=\"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_2_whitebg.png\" class=\"et_pb_lightbox_image\"><span class=\"et_pb_image_wrap\"><img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_2_whitebg.png\" width=\"1029\" height=\"643\" srcset=\"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_2_whitebg.png 1029w, https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_2_whitebg-980x612.png 980w, https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_2_whitebg-480x300.png 480w\" sizes=\"(min-width: 0px) and (max-width: 480px) 480px, (min-width: 481px) and (max-width: 980px) 980px, (min-width: 981px) 1029px, 100vw\" class=\"wp-image-2221\" title=\"Alchem_project_2_whitebg\" \/><\/span><\/a><\/div><div class=\"et_pb_text_3 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module et_pb_text_align_center\"><div class=\"et_pb_text_inner\"><p>Processus de filtrage de la biblioth\u00e8que conform\u00e9ment aux principes courants de chimie m\u00e9dicinale<\/p>\n<\/div><\/div><div class=\"et_pb_image_2 et_pb_image et_pb_module et_block_module\"><a href=\"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_3_whitebg.png\" class=\"et_pb_lightbox_image\"><span class=\"et_pb_image_wrap\"><img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_3_whitebg.png\" width=\"863\" height=\"642\" srcset=\"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_3_whitebg.png 863w, https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/Alchem_project_3_whitebg-480x357.png 480w\" sizes=\"(min-width: 0px) and (max-width: 480px) 480px, (min-width: 481px) 863px, 100vw\" class=\"wp-image-2223\" title=\"Alchem_project_3_whitebg\" \/><\/span><\/a><\/div><div class=\"et_pb_text_4 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module et_pb_text_align_center\"><div class=\"et_pb_text_inner\"><p>Essais exp\u00e9rimentaux sur la relation dose-r\u00e9ponse de certains des compos\u00e9s prometteurs<\/p>\n<\/div><\/div><\/div><\/div><\/div><div class=\"et_pb_section_2 et_pb_section et_section_regular et_block_section\"><div class=\"et_pb_row_2 et_pb_row et_block_row\"><div class=\"et_pb_column_3 et_pb_column et_pb_column_4_4 et-last-child et_block_column et_pb_css_mix_blend_mode_passthrough\"><div class=\"et_pb_text_5 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><blockquote>\n<p>La combinaison des logiciels, des services et de l'expertise de MFI en a fait un excellent partenaire pour notre projet DoD. Nous sommes enthousiasm\u00e9s par les r\u00e9sultats obtenus jusqu'\u00e0 pr\u00e9sent (compos\u00e9s nanomolaires) et nous nous r\u00e9jouissons de poursuivre notre collaboration. <\/p>\n<\/blockquote>\n<p><strong><em>\u2013 Dr. James Talton, Alchem Laboratories<\/em><\/strong><\/p>\n<\/div><\/div><\/div><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":2,"featured_media":3231,"parent":1808,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1799","page","type-page","status-publish","has-post-thumbnail","hentry"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.7 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Alchem Laboratories - 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\/alchem-laboratories\/\" \/>\n<meta property=\"og:locale\" content=\"fr_FR\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Alchem Laboratories - 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