{"id":3721,"date":"2024-06-20T11:25:21","date_gmt":"2024-06-20T18:25:21","guid":{"rendered":"https:\/\/molecularf.wpenginepowered.com\/cas-pratiques\/nmx-research-and-solutions\/"},"modified":"2026-09-18T17:56:49","modified_gmt":"2026-09-19T00:56:49","slug":"nmx-research-and-solutions","status":"publish","type":"page","link":"https:\/\/molecularforecaster.com\/fr\/cas-pratiques\/nmx-research-and-solutions\/","title":{"rendered":"NMX Research and Solutions"},"content":{"rendered":"\n

NMX Research and Solutions<\/p>\n<\/div><\/div>

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

NMX est une organisation de recherche contractuelle partenaire qui utilise son expertise en mati\u00e8re de d\u00e9couverte de ligands bas\u00e9e sur des fragments et de biophysique pour lancer et acc\u00e9l\u00e9rer des programmes de d\u00e9couverte de m\u00e9dicaments. Le projet preuve de concept suivant a \u00e9t\u00e9 con\u00e7u pour tester si les outils d'MFI peuvent classer les compos\u00e9s et pr\u00e9dire leurs poses de liaison en accord avec les donn\u00e9es exp\u00e9rimentales obtenues par NMX. En outre, l'\u00e9tude devrait donner un aper\u00e7u de la mani\u00e8re dont des informations exploitables pourraient \u00eatre \u00e9chang\u00e9es entre MFI et NMX pour d\u00e9couvrir des hits et les transformer en leads de mani\u00e8re plus rationnelle et plus efficace.<\/p>\n

NMX a d\u00e9riv\u00e9 179 analogues de fragments \u00e0 partir du meilleur hit d'une s\u00e9lection de fragments plus large. Ils ont identifi\u00e9 les acides amin\u00e9s pour lesquels on observe des d\u00e9calages lors de la liaison du fragment \u00e0 HRas. Ils ont \u00e9galement caract\u00e9ris\u00e9 l'affinit\u00e9 de liaison de tous les fragments.<\/p>\n

Nous avons effectu\u00e9 des tests de v\u00e9rification standard des mod\u00e8les structurels \u00e0 l'aide de FITTED (auto-docking et cross-docking). Le manque de structures cristallines disponibles pour HRas nous a oblig\u00e9s \u00e0 chercher des alternatives. La similarit\u00e9 globale entre HRas et KRas est de 89 % sur l'ensemble de la s\u00e9quence, la poche cryptique cibl\u00e9e comprend des acides amin\u00e9s identiques. Nous avons choisi d'utiliser KRas comme substitut de HRas. Un ensemble de 17 structures cristallines a finalement \u00e9t\u00e9 pris en compte, parmi lesquelles 12 pr\u00e9sentaient des ligands se liant \u00e0 la poche cryptique (Figure 1). Nous avons s\u00e9lectionn\u00e9 une structure de prot\u00e9ine \u00e0 utiliser pour le criblage virtuel.<\/p>\n

Nous avons compl\u00e9t\u00e9 l'ensemble de fragments cribl\u00e9s par NMX (environ 150 actifs) par des leurres g\u00e9n\u00e9r\u00e9s afin de cr\u00e9er un total de 1 500 compos\u00e9s pour notre analyse comparative r\u00e9trospective. L'AUROC de notre analyse comparative r\u00e9trospective \u00e9tait de 0,88 avec de bons facteurs d'enrichissement pr\u00e9coce : 20 des 37 fragments actifs se situaient dans les 5 % les plus \u00e9lev\u00e9s et les 6 produits actifs dans les 1 % les plus \u00e9lev\u00e9s \u00e9taient de bons liants (Figure 2).<\/p>\n

Ce projet de collaboration a mis en \u00e9vidence la nature compl\u00e9mentaire de l'expertise d'NMX et d'MFI ainsi que la robustesse de la technologie des deux \u00e9quipes pour lancer des projets. Dans une telle \u00e9tude, les donn\u00e9es structurelles fournies par NMX jouent un r\u00f4le cl\u00e9 dans le soutien des poses de liaison pr\u00e9dites par MFI. Par la suite, en posant et en classant correctement les compos\u00e9s, MFI peut faire \u00e9voluer rationnellement les fragments vers des hits\/leads.<\/p>\n<\/div><\/div><\/div>

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

Les 12 structures prises en compte pour le criblage virtuel.<\/p>\n<\/div><\/div>

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

Performance de notre analyse comparative r\u00e9trospective<\/p>\n<\/div><\/div><\/div><\/div><\/div>

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