De novo design of mIDH1 inhibitors by integrating deep learning and molecular modeling

De novo design of mIDH1 inhibitors by integrating deep learning and molecular modeling

BackgroundMutations in the IDH1 gene have been shown to be an important driver in the development of acute myeloid leukemia, gliomas and certain solid tumors, which is a promising target for cancer therapy.MethodsBidirectional recurrent neural network (BRNN) and scaffold hopping methods were used to...

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Bibliographic Details
Main Authors: Dingkang Sun, Lulu Xu, Mengfan Tong, Zhao Wei, Weitong Zhang, Jialong Liang, Xueying Liu, Yuwei Wang
Format: Article
Language:English
Published: Frontiers Media S.A. 2024-10-01
Series:Frontiers in Pharmacology
Subjects:
mIDH1
BRNN model
scaffold hopping
virtual screening
molecular dynamics
Online Access:https://www.frontiersin.org/articles/10.3389/fphar.2024.1491699/full
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