Publications

2024
• Yaxin Gu; Yimeng Wang; Keyun Zhu; Weihua Li; Guixia Liu; Yun Tang, DBPP-Predictor: a novel strategy for prediction of chemical drug-likeness based on property profiles. J. Cheminform. 2024, 16, 4.
2023
• Yimeng Wang; Xinxin Yu; Yaxin Gu; Weihua Li; Keyun Zhu; Long Chen; Yun Tang; Guixia Liu, XGraphCDS: An explainable deep learning model for predicting drug sensitivity from gene pathways and chemical structures. Comput. Biol. Med. 2023, 168, 107746.
• Yanjun Feng; Changda Gong; Jieyu Zhu; Guixia Liu; Yun Tang; Weihua Li, Prediction of Sites of Metabolism of CYP3A4 Substrates Utilizing Docking-Derived Geometric Features. J. Chem. Inf. Model. 2023, 63, 4158-4169.
• Zhuohang Yu; Zengrui Wu*; Moran Zhou; Kangjia Cao; Weihua Li; Guixia Liu; Yun Tang*, EDC-Predictor: A Novel Strategy for Prediction of Endocrine-Disrupting Chemicals by Integrating Pharmacological and Toxicological Profiles. Environ. Sci. Technol. 2023, 57, 18013–18025.
• Yimeng Wang; Mengting Huang; Hua Deng; Weihua Li; Zengrui Wu; Yun Tang*; Guixia Liu*, Identification of vital chemical information via visualization of graph neural networks. Brief. Bioinform. 2023, 24, bbac577.
• Mengting Huang; Keyun Zhu; Yimeng Wang; Chaofeng Lou; Huimin Sun; Weihua Li; Yun Tang*; Guixia Liu*, In Silico Prediction of Metabolic Reaction Catalyzed by Human Aldehyde Oxidase. Metabolites 2023, 13, 449.
• Chaofeng Lou; Hongbin Yang; Hua Deng; Mengting Huang; Weihua Li; Guixia Liu; Philip W. Lee; Yun Tang*, Chemical rules for optimization of chemical mutagenicity via matched molecular pairs analysis and machine learning methods. J. Cheminform. 2023, 15, 10.1186/s13321-023-00707-x.
• Huimin Sun; Qing Yang; Xinxin Yu; Mengting Huang; Meng Ding; Weihua Li; Yun Tang*; Guixia Liu*, Prediction of IDO1 Inhibitors by a Fingerprint‐Based Stacking Ensemble Model Named IDO1Stack. ChemMedChem 2023, 18, e202300151.
• Longqiang Li; Zhou Lu; Guixia Liu; Yun Tang; Weihua Li*, Machine Learning Models to Predict Cytochrome P450 2B6 Inhibitors and Substrates. Chem. Res. Toxicol. 2023, 36, 1332-1344.
• Yaxin Gu; Yimeng Wang; Zengrui Wu; Weihua Li; Guixia Liu; Yun Tang*, In silico prediction of drug‐induced liver injury with a complementary integration strategy based on hybrid representation. Mol. Inform. 2023, 42, 2200284.
• Yuanting Chen; Xinxin Yu; Weihua Li; Yun Tang; * Guixia Liu*, In silico prediction of hERG blockers using machine learning and deep learning approaches. J. Appl. Toxicol. 2023, 43, 1462-1475.
2022
• Chaofeng Lou, Hongbin Yang, Jiye Wang, Mengting Huang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*, IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method. J. Chem Inf. Model. 2022, 62, 2788-2799.
• Longqiang Li, Zhou Lu, Guixia Liu, Yun Tang*, Weihua Li*, In Silico Prediction of Human and Rat Liver Microsomal Stability via Machine Learning Methods. Chem. Res. Toxicol. 2022, 35, 1614-1624.
• Mengting Huang, Chaofeng Lou, Zengrui Wu, Weihua Li, Philip W. Lee, Yun Tang*, Guixia Liu*, In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network. J. Cheminformatics 2022, 14, 46.
• Minjie Xu, Hongbin Yang, Guixia Liu, Yun Tang*, Weihua Li*, In silico prediction of chemical aquatic toxicity by multiple machine learning and deep learning approaches. J. Appl. Toxicol. 2022, 42, 1766-1776.
• Yuning Gong, Dan Teng, Yimeng Wang, Yaxin Gu, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*, In silico prediction of potential drug-induced nephrotoxicity with machine learning methods. J. Appl. Toxicol. 2022, 42, 1639-1650.
2021
• Piaopiao Zhao, Yayuan Peng, Xuan Xu, Zhiyuan Wang, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*, In silico prediction of mitochondrial toxicity of chemicals using machine learning methods. J. Appl. Toxicol. 2021, 41, 1518-1526.
• Xiaoxiao Zhang, Piaopiao Zhao, Zhiyuan Wang, Xuan Xu, Guixia Liu, Yun Tang*, Weihua Li*, In Silico Prediction of CYP2C8 Inhibition with Machine-Learning Methods. Chem. Res. Toxicol. 2021, 34, 1850-1859.
• Xuan Xu, Piaopiao Zhao, Zhiyuan Wang, Xiaoxiao Zhang, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*, In silico prediction of chemical acute contact toxicity on honey bees via machine learning methods. Toxicol. Vitro 2021, 72, 105089.
• Zhiyuan Wang, Piaopiao Zhao, Xiaoxiao Zhang, Xuan Xu, Weihua Li, Guixia Liu, Yun Tang*, In silico prediction of chemical respiratory toxicity via machine learning. Comput. Toxicol. 2021, 18, 100155.
2020
• Changsheng Jiang, Piaopiao Zhao, Weihua Li, Yun Tang*, Guixia Liu*, In silico prediction of chemical neurotoxicity using machine learning. Toxicol. Res. 2020, 9, 164-172.
• Jianhui Chen, Hongbin Yang, Lan Zhu, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*, In Silico Prediction of Human Renal Clearance of Compounds Using Quantitative Structure-Pharmacokinetic Relationship Models. Chem. Res. Toxicol. 2020, 33, 640-650.
2019
• Hongbin Yang, Chaofeng Lou, Lixia Sun, Jie Li, Yinchun Cai, Zhuang Wang, Weihua Li, Guixia Liu, Yun Tang*, admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties. Bioinformatics 2019, 35, 1067-1069.
• Lixia Sun, Hongbin Yang, Yinchun Cai, Weihua Li, Guixia Liu, Yun Tang*, In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models. J. Chem Inf. Model. 2019, 59, 973-982.
• Lin Liu, Hongbin Yang, Yingchun Cai, Qianqian Cao, Lixia Sun, Zhuang Wang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*, In silico prediction of chemical aquatic toxicity for marine crustaceans via machine learning. ToxicPol. Res. 2019, 8, 341-352.
• Changsheng Jiang, Hongbin Yang, Peiwen Di, Weihua Li, Yun Tang*, Guixia Liu*, In silico prediction of chemical reproductive toxicity using machine learning. J. Appl. Toxicol. 2019, 39, 844-854.
• Longfei Guan, Hongbin Yang, Yinchun Cai, Lixia Sun, Peiwen Di, Weihua Li, Guixia Liu, Yun Tang*, ADMET-score - a comprehensive scoring function for evaluation of chemical drug-likeness. MedChemComm 2019, 10, 148-157.
• Peiwen Di, Zengrui Wu, Hongbin Yang, Weihua Li, Yun Tang*, Guixia Liu*, Prediction of the allergic mechanism of haptens via a reaction-substructure-compound-target-pathway network system. Toxicol. Lett. 2019, 317, 68-81.
2018
• Hongbin Yang, Lixia Sun, Zhuang Wang, Weihua Li, Guixia Liu, Yun Tang*, ADMETopt: A Web Server for ADMET Optimization in Drug Design via Scaffold Hopping. J. Chem Inf. Model. 2018, 58, 2051-2056.
• Zhuang Wang, Hongbin Yang, Zengrui Wu, Tianduanyi Wang, Weihua Li, Yun Tang*, Guixia Liu*, In Silico Prediction of Blood-Brain Barrier Permeability of Compounds by Machine Learning and Resampling Methods. ChemMedChem 2018, 13, 2189-2201.
• Lixia Sun, Hongbin Yang, Jie Li, Tianduanyi Wang, Weihua Li, Guixia Liu, Yun Tang*, In Silico Prediction of Compounds Binding to Human Plasma Proteins by QSAR Models. ChemMedChem 2018, 13, 572-581.
• Defang Fan, Hongbin Yang, Fuxing Li, Lixia Sun, Peiwen Di, Weihua Li, Yun Tang*, Guixia Liu*, In silico prediction of chemical genotoxicity using machine learning methods and structural alerts. Toxicol. Res. 2018, 7, 211-220.
• Qianqian Cao, Lin Liu, Hongbin Yang, Yinchun Cai, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*, In silico estimation of chemical aquatic toxicity on crustaceans using chemical category methods. Environ. Sci.-Process Impacts 2018, 20, 1234-1243.
2017
• Hongbin Yang, Xiao Li, Yinchun Cai, Qin Wang, Weihua Li, Guixia Liu, Yun Tang*, In silico prediction of chemical subcellular localization via multi-classification methods. MedChemComm 2017, 8, 1225-1234.
• Qin Wang, Xiao Li, Hongbin Yang, Yingchun Cai, Yinyin Wang, Zhuang Wang, Weihua Li, Yun Tang*, Guixia Liu*, In silico prediction of serious eye irritation or corrosion potential of chemicals. RSC Adv. 2017, 7, 6697-6703.
• Fuxing Li, Defang Fan, Hao Wang, Hongbin Yang, Weihua Li, Yun Tang*, Guixia Liu*, In silico prediction of pesticide aquatic toxicity with chemical category approaches. Toxicol. Res. 2017, 6, 831-842.
2016
• Chen Zhang, Yadi Zhou, Shikai Gu, Zengrui Wu, Wenjie Wu, Changming Liu, Kaidong Wang, Guixia Liu, Weihua Li, Philip W. Lee, Yun Tang*, In silico prediction of hERG potassium channel blockage by chemical category approaches. Toxicol. Res. 2016, 5, 570-582.
• Chen Zhang, Feixiong Cheng, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*, In silico Prediction of Drug Induced Liver Toxicity Using Substructure Pattern Recognition Method. Mol. Inf. 2016, 35, 136-144.
2015
• Chen Zhang, Feixiong Cheng, Lu Sun, Shulin Zhuang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*, In silico prediction of chemical toxicity on avian species using chemical category approaches. Chemosphere 2015, 122, 280-287.
• Lu Sun, Chen Zhang, Yingjie Chen, Xiao Li, Shulin Zhuang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*, In silico prediction of chemical aquatic toxicity with chemical category approaches and substructural alerts. Toxicol. Res. 2015, 4, 452-463.
• Xiao Li, Zheng Du, Jie Wang, Zengrui Wu, Weihua Li, Guixia Liu, Xu Shen, Yun Tang*, In Silico Estimation of Chemical Carcinogenicity with Binary and Ternary Classification Methods. Mol. Inf. 2015, 34, 228-235.
2014
• Xiao Li, Lei Chen, Feixiong Cheng, Zengrui Wu, Hanping Bian, Congying Xu, Weihua Li, Guixia Liu, Xu Shen, Yun Tang*, In silico prediction of chemical acute oral toxicity using multi-classification methods. J. Chem Inf. Model. 2014, 54, 1061-1069.
• Yingjie Chen; Feixiong Cheng; Lu Sun; Weihua Li; Guixia Liu; Yun Tang, Computational models to predict endocrine-disrupting chemical binding with androgen or oestrogen receptors. Ecotoxicol. Environ. Saf. 2014, 110, 280-287.
2013
• Feixiong Cheng; Weihua Li; Guixia Liu; Yun Tang, In Silico ADMET Prediction: Recent Advances, Current Challenges and Future Trends. Curr. Top. Med. Chem. 2013, 13, 1273-1289.
2012
• Feixiong Cheng, Weihua Li, Yadi Zhou, Jie Shen, Zengrui Wu, Guixia Liu, Philip W. Lee, Yun Tang*, admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties. J. Chem Inf. Model. 2012, 52, 3099-3105.
• Feixiong Cheng, Yutaka Ikenaga, Yadi Zhou, Yue Yu, Weihua Li, Jie Shen, Zheng Du, Lei Chen, Congying Xu, Guixia Liu, Philip W. Lee, Yun Tang*, In silico assessment of chemical biodegradability. J. Chem Inf. Model. 2012, 52, 655-669.
• Congying Xu; Feixiong Cheng; Lei Chen; Zheng Du; Weihua Li; Guixia Liu; Philip W Lee; Yun Tang, In silico prediction of chemical Ames mutagenicity. J. Chem. Inf. Model. 2012, 52, 2840-2847.
2011
• Feixiong Cheng, Yue Yu, Yadi Zhou, Jie Shen, Wen Xiao, Guixia Liu, Weihua Li, Philip W. Lee, Yun Tang*, Insights into molecular basis of cytochrome p450 inhibitory promiscuity of compounds. J. Chem Inf. Model. 2011, 51, 2482-2495.
• Feixiong Cheng, Yue Yu, Jie Shen, Lei Yang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*, Classification of cytochrome P450 inhibitors and noninhibitors using combined classifiers. J. Chem Inf. Model. 2011, 51, 996-1011.
• Feixiong Cheng, Jie Shen, Yue Yu, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*, In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods. Chemosphere 2011, 82, 1636-1643.
2010
• Jie Shen, Feixiong Cheng, You Xu, Weihua Li, Yun Tang*, Estimation of ADME Properties with Substructure Pattern Recognition. J. Chem Inf. Model. 2010, 50, 1034-1041.
2009
• Jie Shen; Yiping Du; Yaxue Zhao; Guixia Liu; Yun Tang, In Silico Prediction of Blood–Brain Partitioning Using a Chemometric Method Called Genetic Algorithm Based Variable Selection. QSAR Comb. Sci. 2009, 28, 144-146.
2006
• Yun Tang; Weiliang Zhu; Kaixian Chen; Hualiang Jiang, New technologies in computer-aided drug design: Toward target identification and new chemical entity discovery. Drug Discov. Today Technol. 2006, 3, 307-313.