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

• Main Authors: Dingkang Sun (Author), Lulu Xu (Author), Mengfan Tong (Author), Zhao Wei (Author), Weitong Zhang (Author), Jialong Liang (Author), Xueying Liu (Author), Yuwei Wang (Author)
• Format: Book
• Published: Frontiers Media S.A., 2024-10-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

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...