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  1. Article

    Open Access

    A dual diffusion model enables 3D molecule generation and lead optimization based on target pockets

    Structure-based generative chemistry is essential in computer-aided drug discovery by exploring a vast chemical space to design ligands with high binding affinity for targets. However, traditional in silico me...

    Lei Huang, Tingyang Xu, Yang Yu, Peilin Zhao, **ngjian Chen in Nature Communications (2024)

  2. No Access

    Chapter

    AI Deep Learning Generative Models for Drug Discovery

    Artificial intelligence (AI) deep learning generative models play an increasingly important role in drug design. Developments of different drug generative models can save capital and time to promote new drug d...

    Qifeng Bai, Jian Ma, Tingyang Xu in Applications of Generative AI (2024)

  3. Article

    Open Access

    Blood–brain barrier penetration prediction enhanced by uncertainty estimation

    Blood–brain barrier is a pivotal factor to be considered in the process of central nervous system (CNS) drug development, and it is of great significance to rapidly explore the blood–brain barrier permeability...

    **aochu Tong, Dingyan Wang, **aoyu Ding, **aoqin Tan, Qun Ren in Journal of Cheminformatics (2022)