Amyloidogenesis Abolished by Proline Substitutions but Enhanced by Lipid Binding. - Ping Jiang; Weixin Xu; Yuguang Mu (PLoS Comput. Biol., 2009)

Dynamically-Driven Inactivation of the Catalytic Machinery of the SARS 3C-Like Protease by the N214A Mutation on the Extra Domain. - Jiahai Shi; Nanyu Han; Liangzhong Lim; Shixiong Lua; J. Sivaraman; Lushan Wang; Yuguang Mu; Jianxing Song (PLoS Comput. Biol., 2011)

Accurate detection of SNPs using base-specific cleavage and mass spectrometry. - Ruimin Sun; Xiang Gao 008; Nanyu Han; Qiong Wu; Yuguang Mu; Kai Tang; Xin Chen (BIBM, 2012)

Fast, accurate, and reliable molecular docking with QuickVina 2. - Amr Alhossary; Stephanus Daniel Handoko; Yuguang Mu; Chee Keong Kwoh 001 (Bioinform., 2015)

Proposing drug fragments for dengue virus NS5 protein. - Amr Alhossary; Yaw Awuni; Chee Keong Kwoh 001; Yuguang Mu (J. Bioinform. Comput. Biol., 2018)

The Necessity of d-Thr in the New Antibiotic Teixobactin: A Molecular Dynamics Study. - Yang Liu 196; Weifeng Li; Mary B. Chan-Park; Yuguang Mu (J. Chem. Inf. Model., 2019)

Molecular Dynamics and Simulation. - Liangzhen Zheng; Amr Alhossary; Chee-Keong Kwoh 001; Yuguang Mu (Encyclopedia of Bioinformatics and Computational Biology (2), 2019)

Improving protein-ligand docking and screening accuracies by incorporating a scoring function correction term. - Liangzhen Zheng; Jintao Meng 001; Kai Jiang; Haidong Lan; Zechen Wang; Mingzhi Lin; Weifeng Li; Hongwei Guo; Yanjie Wei; Yuguang Mu (Briefings Bioinform., 2022)

A fully differentiable ligand pose optimization framework guided by deep learning and a traditional scoring function. - Zechen Wang; Liangzhen Zheng; Sheng Wang 001; Mingzhi Lin; Zhihao Wang; Adams Wai-Kin Kong; Yuguang Mu; Yanjie Wei; Weifeng Li (Briefings Bioinform., 2023)

Application of variational graph encoders as an effective generalist algorithm in computer-aided drug design. - Hilbert Yuen In Lam; Robbe Pincket; Hao Han; Xing Er Ong; Zechen Wang; Jamie Hinks; Yanjie Wei; Weifeng Li; Liangzhen Zheng; Yuguang Mu (Nat. Mac. Intell., 2023)

Protein language models are performant in structure-free virtual screening. - Hilbert Yuen In Lam; Jia Sheng Guan; Xing Er Ong; Robbe Pincket; Yuguang Mu (Briefings Bioinform., 2024)

RmsdXNA: RMSD prediction of nucleic acid-ligand docking poses using machine-learning method. - Lai Heng Tan; Chee Keong Kwoh 001; Yuguang Mu (Briefings Bioinform., 2024)

A new paradigm for applying deep learning to protein-ligand interaction prediction. - Zechen Wang; Sheng Wang 001; Yangyang Li; Jingjing Guo; Yanjie Wei; Yuguang Mu; Liangzhen Zheng; Weifeng Li (Briefings Bioinform., 2024)

Protein solubility prediction through structure and sequence-based embeddings. - Shikhar Saxena; Yuguang Mu (Commun. Inf. Syst., 2024)

Pharmacophore-constrained de novo drug design with diffusion bridge. - Conghao Wang; Yuguang Mu; Jagath C. Rajapakse (CoRR, 2024)

ProAffinity-GNN: A Novel Approach to Structure-Based Protein-Protein Binding Affinity Prediction via a Curated Data Set and Graph Neural Networks. - Zhiyuan Zhou; Yueming Yin; Hao Han; Yiping Jia; Jun Hong Koh; Adams Wai-Kin Kong; Yuguang Mu (J. Chem. Inf. Model., 2024)

Systematic benchmarking of deep-learning methods for tertiary RNA structure prediction. - Akash Bahai; Chee Keong Kwoh 001; Yuguang Mu; Yinghui Li (PLoS Comput. Biol., 2024)

Advancing Bioactivity Prediction Through Molecular Docking and Self-Attention. - Yueming Yin; Hilbert Yuen In Lam; Yuguang Mu; Hoi-Yeung Li; Adams Wai-Kin Kong (IEEE J. Biomed. Health Informatics, 2024)

Evaluations of the Perturbation Resistance of the Deep-Learning-Based Ligand Conformation Optimization Algorithm. - Minghui Xin; Zechen Wang; Zhihao Wang; Yuanyuan Qu; Yanmei Yang; Yong-Qiang Li; Ming-Wen Zhao; Liangzhen Zheng; Yuguang Mu; Weifeng Li (J. Chem. Inf. Model., 2025)