A New Approach to Design Virtual Combinatorial Library with Genetic Algorithm Based on 3D Grid Property. - DongXiang Liu; Hualiang Jiang; Kaixian Chen; RuYun Ji (J. Chem. Inf. Comput. Sci., 1998)

A New Rapid and Effective Chemistry Space Filter in Recognizing a Druglike Database. - Suxin Zheng; Xiaomin Luo; Gang Chen; Weiliang Zhu; Jianhua Shen; Kaixian Chen; Hualiang Jiang (J. Chem. Inf. Model., 2005)

Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine. - Mingyue Zheng; Zhiguo Liu; Chunxia Xue; Weiliang Zhu; Kaixian Chen; Xiaomin Luo; Hualiang Jiang (Bioinform., 2006)

QSAR analyses on avian influenza virus neuraminidase inhibitors using CoMFA, CoMSIA, and HQSAR. - Mingyue Zheng; Kunqian Yu; Hong Liu; Xiaomin Luo; Kaixian Chen; Weiliang Zhu; Hualiang Jiang (J. Comput. Aided Mol. Des., 2006)

TarFisDock: a web server for identifying drug targets with docking approach. - Honglin Li 003; Zhenting Gao; Ling Kang; Hailei Zhang; Kun Yang; Kunqian Yu; Xiaomin Luo; Weiliang Zhu; Kaixian Chen; Jianhua Shen; Xicheng Wang; Hualiang Jiang (Nucleic Acids Res., 2006)

Why does beta-secretase zymogen possess catalytic activity? Molecular modeling and molecular dynamics simulation studies. - Zhili Zuo; Chen Gang; Hanjun Zou; Puah Chum Mok; Weiliang Zhu; Kaixian Chen; Hualiang Jiang (Comput. Biol. Chem., 2007)

PDTD: a web-accessible protein database for drug target identification. - Zhenting Gao; Honglin Li 003; Hailei Zhang; Xiaofeng Liu 005; Ling Kang; Xiaomin Luo; Weiliang Zhu; Kaixian Chen; Xicheng Wang; Hualiang Jiang (BMC Bioinform., 2008)

An Improved PMF Scoring Function for Universally Predicting the Interactions of a Ligand with Protein, DNA, and RNA. - Xiaoyu Zhao; Xiaofeng Liu 005; Yuanyuan Wang; Zhi Chen; Ling Kang; Hailei Zhang; Xiaomin Luo; Weiliang Zhu; Kaixian Chen; Honglin Li 003; Xicheng Wang; Hualiang Jiang (J. Chem. Inf. Model., 2008)

Efficient Range Query Processing in Peer-to-Peer Systems. - Dongsheng Li 001; Jiannong Cao 001; Xicheng Lu; Kaixian Chen (IEEE Trans. Knowl. Data Eng., 2009)

Fragment-based prediction of skin sensitization using recursive partitioning. - Jing Lu; Mingyue Zheng; Yong Wang; Qiancheng Shen; Xiaomin Luo; Hualiang Jiang; Kaixian Chen (J. Comput. Aided Mol. Des., 2011)

Estimation of Carcinogenicity Using Molecular Fragments Tree. - Yong Wang; Jing Lu; Fei Wang 012; Qiancheng Shen; Mingyue Zheng; Xiaomin Luo; Weiliang Zhu; Hualiang Jiang; Kaixian Chen (J. Chem. Inf. Model., 2012)

In silico site of metabolism prediction for human UGT-catalyzed reactions. - Jianlong Peng; Jing Lu; Qiancheng Shen; Mingyue Zheng; Xiaomin Luo; Weiliang Zhu; Hualiang Jiang; Kaixian Chen (Bioinform., 2014)

In Silico target fishing: addressing a "Big Data" problem by ligand-based similarity rankings with data fusion. - Xian Liu; Yuan Xu; Shanshan Li; Yulan Wang; Jianlong Peng; Cheng Luo; Xiaomin Luo; Mingyue Zheng; Kaixian Chen; Hualiang Jiang (J. Cheminformatics, 2014)

Estimation of acute oral toxicity in rat using local lazy learning. - Jing Lu; Jianlong Peng; Jinan Wang; Qiancheng Shen; Yi Bi; Likun Gong; Mingyue Zheng; Xiaomin Luo; Weiliang Zhu; Hualiang Jiang; Kaixian Chen (J. Cheminformatics, 2014)

Halogen Bond: Its Role beyond Drug-Target Binding Affinity for Drug Discovery and Development. - Zhijian Xu; Zhuo Yang; Yingtao Liu; Yunxiang Lu; Kaixian Chen; Weiliang Zhu (J. Chem. Inf. Model., 2014)

Identification of Novel Disruptor of Telomeric Silencing 1-like (DOT1L) Inhibitors through Structure-Based Virtual Screening and Biological Assays. - Shijie Chen; Linjuan Li; Yantao Chen; Junchi Hu; Jingqiu Liu; Yu-Chih Liu; Rongfeng Liu; Yuanyuan Zhang; Fanwang Meng; Kongkai Zhu; Junyan Lu; Mingyue Zheng; et al. (J. Chem. Inf. Model., 2016)

Discovery of Novel Inhibitors Targeting the Menin-Mixed Lineage Leukemia Interface Using Pharmacophore- and Docking-Based Virtual Screening. - Yuan Xu; Liyan Yue; Yulan Wang; Jing Xing; Zhifeng Chen; Zhe Shi; Rongfeng Liu; Yu-Chih Liu; Xiaomin Luo; Hualiang Jiang; Kaixian Chen; Cheng Luo; et al. (J. Chem. Inf. Model., 2016)

Machine-Learning-Assisted Approach for Discovering Novel Inhibitors Targeting Bromodomain-Containing Protein 4. - Jing Xing; Wenchao Lu; Rongfeng Liu; Yulan Wang; Yiqian Xie; Hao Zhang; Zhe Shi; Hao Jiang; Yu-Chih Liu; Kaixian Chen; Hualiang Jiang; Cheng Luo; et al. (J. Chem. Inf. Model., 2017)

Combined Virtual Screening and Substructure Search for Discovery of Novel FABP4 Inhibitors. - Haiyan Cai; Ting Wang; Zhuo Yang; Zhijian Xu; Guimin Wang; He-Yao Wang; Weiliang Zhu; Kaixian Chen (J. Chem. Inf. Model., 2017)

KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules. - Zhaojun Li; Xutong Li; Xiaohong Liu 002; Zunyun Fu; Zhaoping Xiong; Xiaolong Wu; Xiaoqin Tan; Jihui Zhao; Feisheng Zhong; Xiaozhe Wan; Xiaomin Luo; Kaixian Chen; et al. (Bioinform., 2019)

D3Pockets: A Method and Web Server for Systematic Analysis of Protein Pocket Dynamics. - Zhaoqiang Chen; Xinben Zhang; Cheng Peng; Jinan Wang; Zhijian Xu; Kaixian Chen; Jiye Shi; Weiliang Zhu (J. Chem. Inf. Model., 2019)

TransformerCPI: improving compound-protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments. - Lifan Chen; Xiaoqin Tan; Dingyan Wang; Feisheng Zhong; Xiaohong Liu 002; Tianbiao Yang; Xiaomin Luo; Kaixian Chen; Hualiang Jiang; Mingyue Zheng; Arne Elofsson (Bioinform., 2020)

Drug repurposing against breast cancer by integrating drug-exposure expression profiles and drug-drug links based on graph neural network. - Chen Cui; Xiaoyu Ding; Dingyan Wang; Lifan Chen; Fu Xiao; Tingyang Xu; Mingyue Zheng; Xiaomin Luo; Hualiang Jiang; Kaixian Chen (Bioinform., 2021)

A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling. - Dingyan Wang; Jie Yu; Lifan Chen; Xutong Li; Hualiang Jiang; Kaixian Chen; Mingyue Zheng; Xiaomin Luo (J. Cheminformatics, 2021)

DrugSpaceX: a large screenable and synthetically tractable database extending drug space. - Tianbiao Yang; Zhaojun Li; Yingjia Chen; Dan Feng; Guangchao Wang; Zunyun Fu; Xiaoyu Ding; Xiaoqin Tan; Jihui Zhao; Xiaomin Luo; Kaixian Chen; Hualiang Jiang; et al. (Nucleic Acids Res., 2021)

Multi-instance learning of graph neural networks for aqueous pKa prediction. - Jiacheng Xiong; Zhaojun Li; Guangchao Wang; Zunyun Fu; Feisheng Zhong; Tingyang Xu; Xiaomeng Liu; Ziming Huang; Xiaohong Liu 002; Kaixian Chen; Hualiang Jiang; Mingyue Zheng (Bioinform., 2022)

OTTM: an automated classification tool for translational drug discovery from omics data. - Xiaobo Yang; Bei Zhang; Siqi Wang; Ye Lu; Kaixian Chen; Cheng Luo; Aihua Sun; Hao Zhang (Briefings Bioinform., 2023)

LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP. - Yitian Wang; Jiacheng Xiong; Fu Xiao; Wei Zhang; Kaiyang Cheng; Jingxin Rao; Buying Niu; Xiaochu Tong; Ning Qu; Runze Zhang; Dingyan Wang; Kaixian Chen; et al. (J. Cheminformatics, 2023)

Loops Mediate Agonist-Induced Activation of the Stimulator of Interferon Genes Protein. - Rui Li; Lin Chen; Xinheng He; Duanhua Cao; Zehong Zhang; Hualiang Jiang; Kaixian Chen; Xi Cheng (J. Chem. Inf. Model., 2023)

Application of ensemble learning for predicting GABAA receptor agonists. - Fu Xiao; Xiaoyu Ding; Yan Shi; Dingyan Wang; Yitian Wang; Chen Cui; Tingfei Zhu; Kaixian Chen; Ping Xiang; Xiaomin Luo (Comput. Biol. Medicine, 2024)