{"id":5991,"date":"2026-05-22T11:00:02","date_gmt":"2026-05-22T18:00:02","guid":{"rendered":"https:\/\/molecularf.wpenginepowered.com\/?p=5991"},"modified":"2026-09-18T17:55:21","modified_gmt":"2026-09-19T00:55:21","slug":"lequipe-dmfi-est-coauteur-dune-etude-evaluee-par-des-pairs-presentant-pkalearn","status":"publish","type":"post","link":"https:\/\/molecularforecaster.com\/fr\/lequipe-dmfi-est-coauteur-dune-etude-evaluee-par-des-pairs-presentant-pkalearn\/","title":{"rendered":"L&rsquo;\u00e9quipe d&rsquo;MFI est coauteur d&rsquo;une \u00e9tude \u00e9valu\u00e9e par des pairs pr\u00e9sentant pKaLearn"},"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 style=\"text-align: left;\"><strong><span data-token-index=\"0\" class=\"notion-enable-hover\">Nouveau dans <\/span><em><span data-token-index=\"1\" class=\"notion-enable-hover\">Communications Chemistry<\/span><\/em><span data-token-index=\"2\" class=\"notion-enable-hover\"> (Nature, 2026)<\/span><\/strong> - Notre \u00e9quipe a co-\u00e9crit une \u00e9tude \u00e9valu\u00e9e par des pairs qui valide ce que nous avons toujours cru chez Molecular Forecaster : <strong><span data-token-index=\"4\" class=\"notion-enable-hover\">lorsque vous construisez des outils de ML avec de vraies connaissances en chimie, vous obtenez des r\u00e9sultats qui peuvent \u00eatre transf\u00e9r\u00e9s dans le monde r\u00e9el.<\/span><\/strong><!-- notionvc: 5b91a089-8360-420c-b5e1-b97a802284f0 --><\/p>\n<p style=\"text-align: left;\"><!-- notionvc: aa245f53-ce64-4212-81a2-6d57792a08ae --><\/p>\n<p><!-- notionvc: a17af8dd-0ea7-4c1c-bbaf-8ade2eb6f371 --><\/p>\n<\/div><\/div><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\"><h1>Une meilleure chimie pour de meilleures pr\u00e9dictions<\/h1>\n<hr>\n<p>En mati\u00e8re de d\u00e9couverte de m\u00e9dicaments, le pKa n'est pas qu'un simple chiffre : c'est le gardien de la solubilit\u00e9, de la perm\u00e9abilit\u00e9, de la stabilit\u00e9 m\u00e9tabolique et de la formulation. Si vous vous trompez ne serait-ce que d'une unit\u00e9, votre compos\u00e9 principal risque de ne jamais passer le premier filtre ADMET. La plupart des pr\u00e9dicteurs de pKa bas\u00e9s sur le ML actuellement sur le march\u00e9 sont form\u00e9s sur des empreintes mol\u00e9culaires avec peu d'informations chimiques int\u00e9gr\u00e9es. Ils obtiennent de bons r\u00e9sultats avec des mol\u00e9cules qui <em>ressemblent aux<\/em> donn\u00e9es d'entra\u00eenement, mais se heurtent \u00e0 des difficult\u00e9s d\u00e8s qu'ils rencontrent un nouveau scaffold - exactement le sc\u00e9nario qui compte le plus dans une v\u00e9ritable campagne de d\u00e9couverte de m\u00e9dicaments.   <\/p>\n<p>C'est cette lacune que nos collaborateurs de l'Universit\u00e9 McGill nous ont aid\u00e9s \u00e0 combler avec <strong>pKaLearn<\/strong>, un nouveau mod\u00e8le de pr\u00e9diction du pKa. L'id\u00e9e de base refl\u00e8te la philosophie fondatrice d'MFI : <em>la chimie au c\u0153ur de notre activit\u00e9. .<\/em> Au lieu de laisser un algorithme s'auto-apprendre \u00e0 partir de donn\u00e9es brutes, notre \u00e9quipe a encod\u00e9 les m\u00eames principes fondamentaux sur lesquels s'appuie tout chimiste m\u00e9dicinal - \u00e9lectron\u00e9gativit\u00e9, effets inductifs, stabilisation de la r\u00e9sonance, polarisation de la liaison - directement dans l'architecture du mod\u00e8le. Le r\u00e9sultat est un outil qui ne se contente pas de m\u00e9moriser, mais qui <em>comprend<\/em>.  <\/p>\n<h1>Ce que cela signifie pour votre pipeline<\/h1>\n<p><!-- notionvc: a17af8dd-0ea7-4c1c-bbaf-8ade2eb6f371 --><\/p>\n<\/div><\/div><div class=\"et_pb_text_2 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><p style=\"text-align: left;\"><strong><span data-token-index=\"0\" class=\"notion-enable-hover\">Performance en t\u00eate-\u00e0-t\u00eate (MAE, plus elle est faible, mieux c'est) :<\/span><\/strong><\/p>\n<p style=\"text-align: left;\">pKaLearn <strong><span data-token-index=\"2\" class=\"notion-enable-hover\">0.59<\/span><\/strong> \u00b7 Chemprop <strong>0.62<\/strong> \u00b7 MolGpKa <strong>0.68<\/strong> \u00b7 Epik <strong>0.79\u20130.83<\/strong> \u00b7 Marvin <strong>0.80\u20130.86<\/strong> \u00b7 AP-DNN <strong>1.80<\/strong><!-- notionvc: aa245f53-ce64-4212-81a2-6d57792a08ae --><\/p>\n<p><!-- notionvc: a17af8dd-0ea7-4c1c-bbaf-8ade2eb6f371 --><\/p>\n<\/div><\/div><div class=\"et_pb_text_3 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><h1>Pourquoi c'est important<\/h1>\n<hr>\n<p>Il ne s'agit pas d'un simple exercice acad\u00e9mique. pKaLearn refl\u00e8te directement la mani\u00e8re dont nous construisons chaque outil chez Molecular Forecaster - en encodant la chimie r\u00e9elle dans des flux de travail informatiques, et non en jetant des donn\u00e9es dans une bo\u00eete noire et en esp\u00e9rant le meilleur. Qu'il s'agisse du docking covalent tenant compte des m\u00e9canismes de FITTED, des pr\u00e9dictions de m\u00e9tabolisme CYP d'IMPACTS ou de nos mod\u00e8les d'ADMET par GNN, la ligne directrice est la m\u00eame : l <strong>'expertise du domaine est la caract\u00e9ristique qui compte le plus.<\/strong>  <\/p>\n<p>L'\u00e9tude a \u00e9galement r\u00e9v\u00e9l\u00e9 qu'une fonction de conjugaison largement utilis\u00e9e dans RDKit - qui constitue la base de nombreux pipelines de chimio-informatique - est fondamentalement erron\u00e9e pour la pr\u00e9diction du pKa. La correction de cette seule d\u00e9finition a permis d'am\u00e9liorer la pr\u00e9cision de 6 %. C'est le genre d'informations sur la chimie qui ne peuvent \u00eatre obtenues que par des \u00e9quipes qui comprennent \u00e0 la fois le code <em>et la<\/em> science.  <\/p>\n<h1><!-- notionvc: 9ef0a0b1-0f02-454e-96fa-954cab03d1e4 --><\/h1>\n<p><!-- notionvc: a17af8dd-0ea7-4c1c-bbaf-8ade2eb6f371 --><\/p>\n<\/div><\/div><div class=\"et_pb_text_4 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><p><strong>D\u00e9tails de la publication<\/strong><\/p>\n<p>Genzling, J., Luo, Z., Weiser, B. & Moitessier, N. \"Development of a pKa predictor (pKaLearn) by leveraging teaching experience to improve machine learning\". <em>Communications Chemistry<\/em> (2026). DOI : <a href=\"https:\/\/doi.org\/10.1038\/s42004-026-01983-y\">10.1038\/s42004-026-01983-y<\/a> Code et donn\u00e9es : <a href=\"http:\/\/github.com\/MoitessierLab\/pKaLearn\">github.com\/MoitessierLab\/pKaLearn<\/a> <\/p>\n<p style=\"text-align: left;\"><!-- notionvc: 3545d310-36c0-4c79-9342-b2256a5905cb --><\/p>\n<p style=\"text-align: left;\"><!-- notionvc: aa245f53-ce64-4212-81a2-6d57792a08ae --><\/p>\n<p><!-- notionvc: a17af8dd-0ea7-4c1c-bbaf-8ade2eb6f371 --><\/p>\n<\/div><\/div><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\"><p><strong><span data-token-index=\"0\" class=\"notion-enable-hover\">Souhaitez vous savoir comment les outils informatiques ax\u00e9s sur la chimie peuvent acc\u00e9l\u00e9rer votre pipeline ?<\/span><\/strong><\/p>\n<p>Visitez-nous sur - <a href=\"http:\/\/molecularforecaster.com\/fr\/\" class=\"notion-link-token notion-focusable-token notion-enable-hover\" rel=\"noopener noreferrer\" data-token-index=\"4\" tabindex=\"0\"><span class=\"link-annotation-unknown-block-id-916790873\">molecularforecaster.com<\/span><\/a><!-- notionvc: 31dd4f39-47bb-4c74-b0ab-3b374b5eb363 --><\/p>\n<p style=\"text-align: left;\"><!-- notionvc: 3545d310-36c0-4c79-9342-b2256a5905cb --><\/p>\n<p style=\"text-align: left;\"><!-- notionvc: aa245f53-ce64-4212-81a2-6d57792a08ae --><\/p>\n<p><!-- notionvc: a17af8dd-0ea7-4c1c-bbaf-8ade2eb6f371 --><\/p>\n<\/div><\/div><\/div><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":4,"featured_media":5999,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[19],"tags":[],"class_list":["post-5991","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-actualites"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.5 - 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