Deep learning-guided discovery of selective JAK2-JH2 allosteric inhibitors: integration of MLP predictive modeling, BREED-based library design, and computational validation

The JAK2 pseudokinase domain (JH2) is an important therapeutic target in hematologic and oncologic diseases, motivating the search for selective allosteric inhibitors. In this study, a multilayer perceptron (MLP) deep learning model was trained on 1,200 JAK2-targeting compounds and validated interna...

Descripció completa

Dades bibliogràfiques

Autors principals:	Mebarka Ouassaf, Afaf Zekri, Shafi Ullah Khan, Kannan R. R. Rengasamy, Bader Y. Alhatlani
Format:	Artigo
Idioma:	Inglês
Publicat:	Frontiers Media S.A. 2025-12-01
Col·lecció:	Frontiers in Chemistry
Matèries:	JAK2 pseudokinase domain (JH2) allosteric inhibition deep learning virtual screening molecular dynamics simulations
Accés en línia:	https://www.frontiersin.org/articles/10.3389/fchem.2025.1646784/full
Etiquetes:	Afegir etiqueta Sense etiquetes, Sigues el primer a etiquetar aquest registre!