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Nature Protocols|January 24, 2024
OptADMET: a web-based tool for substructure modifications to improve ADMET properties of lead compoundsJiacai Yi, Shaohua Shi, Li Fu, et al.Molecular Pharmaceutics|March 6, 2018
Computer-Aided Formulation Design for a Highly Soluble Lutein-Cyclodextrin Multiple-Component Delivery SystemQianqian Zhao, Nikhila Miriyala, Yan Su, et al.Research (Washington, D.C.)|August 12, 2022
Proteome-Wide Profiling of the Covalent-Druggable Cysteines with a Structure-Based Deep Graph Learning NetworkHongyan Du, Dejun Jiang, Junbo Gao, et al.Journal of Medicinal Chemistry|December 8, 2021
InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction PredictionsDejun Jiang, Chang-Yu Hsieh, Zhenxing Wu, et al.Journal of Chemical Information and Modeling|May 15, 2023
Molecular Generation with Reduced Labeling through Constraint ArchitectureJike Wang, Yundian Zeng, Huiyong Sun, et al.Drug Delivery and Translational Research|December 1, 2022
Machine learning in accelerating microsphere formulation developmentJiayin Deng, Zhuyifan Ye, Wenwen Zheng, et al.Journal of Medicinal Chemistry|June 15, 2023
Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring FunctionsXujun Zhang, Chao Shen, Tianyue Wang, et al.Nucleic Acids Research|April 24, 2021
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET propertiesGuoli Xiong, Zhenxing Wu, Jiacai Yi, et al.Nucleic Acids Research|May 23, 2024
ChemFH: an integrated tool for screening frequent false positives in chemical biology and drug discoveryShaohua Shi, Li Fu, Jiacai Yi, et al.Nature Communications|August 22, 2025
Harnessing artificial intelligence to identify Bufalin as a molecular glue degrader of estrogen receptor alphaShilong Jiang, Keyi Liu, Ting Jiang, et al.Pageof 17