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...

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Principais autores:	Mebarka Ouassaf, Afaf Zekri, Shafi Ullah Khan, Kannan R. R. Rengasamy, Bader Y. Alhatlani
פורמט:	Artigo
שפה:	Inglês
יצא לאור:	Frontiers Media S.A. 2025-12-01
סדרה:	Frontiers in Chemistry
נושאים:	JAK2 pseudokinase domain (JH2) allosteric inhibition deep learning virtual screening molecular dynamics simulations
גישה מקוונת:	https://www.frontiersin.org/articles/10.3389/fchem.2025.1646784/full
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