ID-Score: A New Empirical Scoring Function Based on a Comprehensive Set of Descriptors Related to Protein-Ligand Interactions. - Guo-Bo Li; Ling-Ling Yang; Wen-Jing Wang; Lin-Li Li; Sheng-Yong Yang (J. Chem. Inf. Model., 2013)

A prediction model of drug-induced ototoxicity developed by an optimal support vector machine (SVM) method. - Shu Zhou; Guo-Bo Li; Lu-Yi Huang; Huan-Zhang Xie; Ying-Lan Zhao; Yuzong Chen 002; Lin-Li Li; Sheng-Yong Yang (Comput. Biol. Medicine, 2014)

IFPTarget: A Customized Virtual Target Identification Method Based on Protein-Ligand Interaction Fingerprinting Analyses. - Guo-Bo Li; Zhu-Jun Yu; Sha Liu; Lu-Yi Huang; Ling-Ling Yang; Christopher T. Lohans; Sheng-Yong Yang (J. Chem. Inf. Model., 2017)

MeLAD: an integrated resource for metalloenzyme-ligand associations. - Gen Li; Yu Su; Yuhang Yan; Jiayi Peng; Qing-Qing Dai; Xiang-Li Ning; Cheng-Long Zhu; Chen Fu; Michael A. McDonough; Christopher J. Schofield; Cheng Huang 003; Guo-Bo Li (Bioinform., 2020)

MeCOM: A Method for Comparing Three-Dimensional Metalloenzyme Active Sites. - Gen Li; Qing-Qing Dai; Guo-Bo Li (J. Chem. Inf. Model., 2022)

MeDBA: the Metalloenzyme Data Bank and Analysis platform. - Jun-Lin Yu; Song Wu; Cong Zhou; Qing-Qing Dai; Christopher J. Schofield; Guo-Bo Li (Nucleic Acids Res., 2023)

A 3D pocket-aware lead optimization model with knowledge guidance and its application for discovery of new glutaminyl cyclase inhibitors. - Anjie Qiao; Yuting Chen; Junjie Xie; Weifeng Huang; Hao Zhang; Qirui Deng; Jiahua Rao; Ji Deng; Fanbo Meng; Zhen Wang 004; Mingyuan Xu; Hongming Chen 001; et al. (Briefings Bioinform., 2025)

Deciphering Glutaminyl Cyclase Catalytic Pathways Enables Recognition of Anchor Pharmacophores for Inhibitor Discovery. - Jing-Wei Wu; Xiang-Li Ning; Biao-Dan Tang; Yi-Ting Chen; Zeng-Bao Yang; Fan-Bo Meng; Cong Zhou; Jun-Lin Yu; Rong Li; Zhe Li 029; Guo-Bo Li (J. Chem. Inf. Model., 2025)

A 3D pocket-aware and affinity-guided diffusion model for lead optimization. - Anjie Qiao; Junjie Xie; Weifeng Huang; Hao Zhang; Jiahua Rao; Shuangjia Zheng; Yuedong Yang; Zhen Wang 036; Guo-Bo Li; Jinping Lei (CoRR, 2025)

A 3D pocket-aware and evolutionary conserved interaction guided diffusion model for molecular optimization. - Anjie Qiao; Hao Zhang; Qianmu Yuan; Qirui Deng; Jingtian Su; Weifeng Huang; Huihao Zhou; Guo-Bo Li; Zhen Wang; Jinping Lei (CoRR, 2025)