{"id":13999,"date":"2018-11-22T14:13:17","date_gmt":"2018-11-22T14:13:17","guid":{"rendered":"https:\/\/www.sygnaturediscovery.com\/vers-le-saint-graal-de-la-chimie-computationnelle\/"},"modified":"2026-02-11T09:46:59","modified_gmt":"2026-02-11T09:46:59","slug":"vers-le-saint-graal-de-la-chimie-computationnelle","status":"publish","type":"post","link":"https:\/\/www.sygnaturediscovery.com\/fr\/vers-le-saint-graal-de-la-chimie-computationnelle\/","title":{"rendered":"Vers le Saint Graal de la chimie computationnelle"},"content":{"rendered":"

Dr Steve St-Gallay \u2013 Chercheur principal, Chimie computationnelle<\/strong><\/p>\n

Le Saint Graal de la chimie computationnelle est de pr\u00e9dire avec exactitude, pr\u00e9cision et r\u00e9gularit\u00e9 la puissance de liaison d’une mol\u00e9cule m\u00e9dicamenteuse potentielle avant sa fabrication, et malgr\u00e9 tous nos efforts (et les affirmations de certains groupes), cela n’est pas encore possible.<\/p>\n

Les lois physiques fondamentales r\u00e9gissant l’interaction \u00e9nerg\u00e9tique entre une mol\u00e9cule m\u00e9dicamenteuse et son partenaire dans l’organisme sont si complexes qu’il est impossible de les calculer sans plusieurs hypoth\u00e8ses. Par exemple, \u00e0 l’\u00e9chelle atomique, le monde fascinant de la physique quantique s’applique, mais m\u00eame avec une puissance de calcul accrue, ces calculs ne peuvent \u00eatre effectu\u00e9s dans un d\u00e9lai raisonnable ; nous nous r\u00e9f\u00e9rons donc \u00e0 la physique de l’\u00e9poque de Sir Isaac Newton. <\/p>\n

Une autre hypoth\u00e8se concerne la modification du d\u00e9sordre qui survient lorsqu’une mol\u00e9cule de m\u00e9dicament se lie \u00e0 son site dans l’organisme. L’univers est r\u00e9gi par une augmentation du d\u00e9sordre, mais il arrive que la liaison d’un m\u00e9dicament entra\u00eene une diminution de ce d\u00e9sordre. Calculer cette modification de l’ordre requiert la connaissance de toutes les configurations possibles, sur des \u00e9chelles de temps pouvant atteindre plusieurs heures. Nous ne pouvons traiter que quelques microsecondes, au mieux, pour une seule mol\u00e9cule de m\u00e9dicament. Or, sachant qu’un comprim\u00e9 de 500 mg contient pr\u00e8s de 2 000 000 000 000 000 000 000 (soit deux sextillions) de mol\u00e9cules de parac\u00e9tamol, nos hypoth\u00e8ses concernant cette modification de l’ordre sont probablement insuffisantes. <\/p>\n

Cela \u00e9tant dit, il appara\u00eet qu’avec des calculs pouss\u00e9s, il est parfois possible de classer les mol\u00e9cules m\u00e9dicamenteuses potentielles similaires selon leur \u00e9nergie d’interaction, avec une pr\u00e9cision suffisante pour d\u00e9cider de synth\u00e9tiser les plus prometteuses. La figure ci-dessous illustre comment la simulation informatique de l’\u00e9volution de la mol\u00e9cule, \u00e0 la fois au sein de la prot\u00e9ine et en solution aqueuse, permet de classer les compos\u00e9s m\u00e9dicamenteux potentiels selon leur \u00e9nergie de liaison. Le mot cl\u00e9 est \u00ab parfois \u00bb : dans environ un tiers des cas, les r\u00e9sultats sont satisfaisants, dans un autre tiers, ils sont acceptables, et dans le dernier tiers, ils sont totalement inefficaces. <\/p>\n

\"\"<\/p>\n

Chez Sygnature Discovery, nous avons entam\u00e9 une collaboration avec un expert universitaire de premier plan dans ce domaine afin d’explorer les explications possibles quant aux cas o\u00f9 cette approche est pr\u00e9cise et \u00e0 ceux o\u00f9 elle \u00e9choue, afin de pouvoir ensuite d\u00e9velopper des solutions informatiques pour am\u00e9liorer sa pr\u00e9cision.<\/p>\n

L’aptitude de ces techniques \u00e0 pr\u00e9dire les possibilit\u00e9s de changement de structure est particuli\u00e8rement int\u00e9ressante, car elle permet souvent des avanc\u00e9es significatives dans l’avancement des projets, moyennant un investissement plus important en chimie de synth\u00e8se. Ceci favorisera la d\u00e9couverte et l’optimisation de m\u00e9dicaments en am\u00e9liorant la qualit\u00e9 des compos\u00e9s synth\u00e9tis\u00e9s et en r\u00e9duisant les d\u00e9lais et les co\u00fbts. <\/p>\n

La qu\u00eate du Graal de la chimie computationnelle se poursuit, et peut-\u00eatre nous en rapprochons-nous gr\u00e2ce \u00e0 ces techniques et \u00e0 une meilleure compr\u00e9hension des syst\u00e8mes sur lesquels elles auront le plus d’impact.<\/p>\n

Si vous souhaitez discuter de la mani\u00e8re dont Sygnature Discovery peut vous aider en mati\u00e8re de ressources et d’expertise dans la d\u00e9couverte de m\u00e9dicaments, veuillez utiliser nos formulaires \u00ab Contactez-nous \u00bb ou nous envoyer un courriel \u00e0 info@sygnaturediscovery.com<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":1,"featured_media":14001,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"category":[811,29],"tags":[],"class_list":["post-13999","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-conception-de-medicaments-assistee-par-ordinateur","category-non-categorise"],"acf":[],"yoast_head":"\nVers le Saint Graal de la chimie computationnelle - Sygnature<\/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:\/\/www.sygnaturediscovery.com\/fr\/vers-le-saint-graal-de-la-chimie-computationnelle\/\" \/>\n<meta property=\"og:locale\" content=\"fr_CA\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Vers le Saint Graal de la chimie computationnelle - 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