长期针对计算机辅助药物分子设计中存在的技术难点和问题，通过引入人工智能、高性能计算、理论化学、化学信息学、生物信息学等多学科的最新技术发展了一系列高精度的药物设计方法，并将其用于创新药物发现，获得了一批结构新颖且活性较强的候选药物分子。发展的多种预测模型和程序被国际大型分子模拟软件系统（MOE和Amber）、知名药企和国内外同行（Pfizer、Merck、Abbott、Vertex等）广泛采用。累计发表SCI论文500余篇，30篇论文入选ESI和扩展ESI高被引论文；引用31000余次，H因子为87（Google Scholar）；获授权专利和软件著作权80余项。在CADD和化学信息学权威期刊J Chem Inf Model上发表研究论文70篇，文章数总排名列第3位，华人第1位。参与编写著作8部，以主要撰写人编写的《计算机辅助药物分子设计》一书已成为国内本领域研究生重要的教材和专业参考书之一，具有广泛的影响。 学习工作经历 1992年至1997年 北京大学化学与分子工程学院，本科（导师 徐筱杰教授） 1997年至2002年 北京大学化学与分子工程学院，硕博连读（导师 徐筱杰教授） 2002年至2004年 北京大学化学与分子工程学院，博士后（合作导师 徐筱杰教授） 2004年至2008年 美国加州大学圣地亚哥分校化学与生物学系，博士后和项目研究员 2009年至2012年 苏州大学功能纳米与软物质研究院/药学院，特聘教授、博士生导师 2013年3月至今 浙江大学药学院，求是特聘教授、博士生导师

药物设计、分子模拟、药物信息学、化学信息学、计算生物学 1. 基于靶标结构的虚拟筛选方法研究 2. 基于人工智能的成药性预测方法研究 3. 重要靶点的药物分子设计和筛选 4. 基于多尺度分子模拟的靶标-配体识别作用机制研究

Zhenxing Wu, Odin Zhang, Xiaorui Wang, Li Fu, Huifeng Zhao, Jike Wang, Hongyan Du, Dejun Jiang, Yafeng Deng, Dongsheng Cao*, Chang-Yu Hsieh*, Tingjun Hou*, Leveraging Language Model for Advanced Multi-Property Molecular Optimization via Prompt Engineering, Nature Machine Intelligence, 2024, accepted. Mingyang Wang, Shuai Li, Jike Wang, Odin Zhang, Hongyan Du, Dejun Jiang, Zhenxing Wu, Yafeng Deng, Yu Kang, Peichen Pan, Dan Li, Xiaorui Wang, Tingjun Hou*, Chang-Yu Hsieh*, ClickGen: Directed Exploration of Synthesizable Chemical Space Leading to the Rapid Synthesis of Novel and Active Lead Compounds via Modular Reactions and Reinforcement Learning, Nature Communications, 2024, accepted. Xiaorui Wang, Xiaodan Yin, Dejun Jiang, Huifeng Zhao, Zhenxing Wu, Odin Zhang, Jike Wang, Yuquan Li, Yafeng Deng, Huanxiang Liu, Pei Luo, Yuqiang Han, Tingjun Hou*, Xiaojun Yao*, Chang-Yu Hsieh*, Multi-Modal Deep Learning Enables Ultrafast and Accurate Annotation of Enzymatic Active Sites, Nature Communications, 2024, 15, 7348, Yuqiang Han, Xiaoyang Xu, Chang-Yu Hsieh, Keyan Ding, Hongxia Xu, Renjun Xu, Tingjun Hou*, Qiang Zhang*, Huajun Chen*, Retrosynthesis prediction with an iterative string editing model, Nature Communications, 2024, 15, 6404, Jingxuan Ge, Shimeng Li, Gaoqi Weng, Huating Wang, Meijing Fang, Huiyong Sun, Yafeng Deng, Chang-Yu Hsieh, Dan Li*, Tingjun Hou*, PROTAC-DB 3.0: an Updated Database of PROTACs with Extended Pharmacokinetic Parameters, Nucleic Acids Research, 2024, in press, Jie Yue, Bingxin Peng, Yu Chen, Jieyu Jin, Xinda Zhao, Chao Shen, Xiangyang Ji, Chang-Yu Hsieh, Jianfei Song, Tingjun Hou*, Yafeng Deng*, Jike Wang*, Unlocking comprehensive molecular design across all scenarios with large language model and unordered chemical language, Chemical Science, 2024, in press, Lei Zhang, Di Ke, Yuting Li, Hui Zhang, Xi Zhang, Sihan Wang, Shaokai Ni, Bo Peng, Huixuan Zeng, Tingjun Hou, Yushen Du, Peichen Pan, Yongping Yu, Wenteng Chen, Design and synthesis of 7-membered lactam fused hydroxypyridinones as potent metal binding pharmacophores (MBPs) for inhibiting influenza virus PAN endonuclease, European Journal of Medicinal Chemistry, 2024, 276, 116639, Qirui Deng, Zhe Wang, Sutong Xiang, Qinghua Wang, Yifei Liu, Tingjun Hou*, Huiyong Sun*, RLpMIEC: High-Affinity Peptide Generation Targeting Major Histocompatibility Complex-I Guided and Interpreted by Interaction Spectrum-Navigated Reinforcement Learning, Journal of Chemical Information and Modeling, 2024, in press, Tianyue Wang, Xujun Zhang, Odin Zhang, Guangyong Chen, Peichen Pan, Ercheng Wang, Jike Wang, Jialu Wu, Donghao Zhou, Langcheng Wang, Ruofan Jin, Shicheng Chen, Chao Shen, Yu Kang*, Chang-Yu Hsieh*, Tingjun Hou*, Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop, Research, 2024, 7, 0408, Hanyu Zhang, Yuan Zhou, Zhichao Zhang, Huaicheng Sun, Ziqi Pan, Minjie Mou, Wei Zhang, Qing Ye, Tingjun Hou, Honglin Li, Chang-Yu Hsieh, Feng Zhu, Large Language Model-Based Natural Language Encoding Could Be All You Need for Drug Biomedical Association Prediction, Analytical Chemistry, 2024, 96, 12395-12403, Nanqi Hong, Dejun Jiang, Zhe Wang, Huiyong Sun, Hao Luo, Lingjie Bao, Mingli Song*, Yu Kang*, Tingjun Hou*, TransfIGN: A Structure-Based Deep Learning Method for Modeling the Interaction between HLA-A* 02: 01 and Antigen Peptides, Journal of Chemical Information and Modeling, 2024, 64, 5016-5027, Chao Shen, Jianfei Song, Chang-Yu Hsieh, Dongsheng Cao, Yu Kang, Wenling Ye, Zhenxing Wu, Jike Wang, Odin Zhang, Xujun Zhang, Hao Zeng, Heng Cai, Yu Chen, Linkang Chen, Hao Luo, Xinda Zhao, Tianye Jian, Tong Chen, Dejun Jiang, Mingyang Wang, Qing Ye, Jialu Wu, Hongyan Du, Hui Shi, Yafeng Deng*, Tingjun Hou*, DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery, Journal of Chemical Information and Modeling, 2024, 64, 5381-5391, Ruofan Jin, Qing Ye, Jike Wang, Zheng Cao, Dejun Jiang, Tianyue Wang, Yu Kang, Wanting Xu, Chang-Yu Hsieh*, Tingjun Hou*, AttABseq: an attention-based deep learning prediction method for antigen-antibody binding affinity changes based on protein sequences, Briefings in Bioinformatics, 2024, 25, bbae304, Shaohua Shi, Li Fu, Jiacai Yi, Ziyi Yang, Xiaochen Zhang, Youchao Deng, Wenxuan Wang, Chengkun Wu, Wentao Zhao, Tingjun Hou, Xiangxiang Zeng, Aiping Lyu, Dongsheng Cao, ChemFH: an integrated tool for screening frequent false positives in chemical biology and drug discovery, Nucleic Acids Research, 2024, 52(W1), W439, Xiaohong Zhu, Mengqi Luo, Ke An, Danfeng Shi, Tingjun Hou*, Arieh Warshel*, Chen Bai*, Exploring the activation mechanism of metabotropic glutamate receptor 2, Proceedings of the National Academy of Sciences, 2024, 121, e2401079121, Xiaoyan Xu, Tingxue Xie, Mengxin Zhou, Yaqin Sun, Fengqi Wang, Yanan Tian, Ziyan Chen, Yanqi Xie, Ronghai Wu, Xufeng Cen, Jichun Zhou, Tingjun Hou, Lei Zhang, Chaoyang Huang, Qingwei Zhao, Dongrui Wang, Hongguang Xia, Hsc70 promotes anti-tumor immunity by targeting PD-L1 for lysosomal degradation, Nature Communications, 2024, 15, 4237, Haiyi Chen, Yu Shi, Man Huang, Ting Lu, Huimin Zhang, Chun Zhou*, Tingjun Hou*, Youjun Feng*, Recognition and acquisition of FakB2-loaded exogenous fatty acid (eFA) by a streptococcal FakA kinase, Science bulletin, 2024, in press, Xinyue Wang, Xin Chai, Luhu Shan, Xiaohong Xu, Lei Xu, Tingjun Hou, Huiyong Sun*, Dan Li*, A potent new-scaffold androgen receptor antagonist discovered on the basis of a MIEC-SVM model, Acta Pharmacologica Sinica, 2024, 45, 1978-1991, Jintu Zhang, Odin Zhang, Luigi Bonati*, Tingjun Hou*, Combining transition path sampling with data-driven collective variables through a reactivity-biased shooting algorithm, Journal of Chemical Theory and Computation, 2024, 10, 45234532, Xujun Zhang, Chao Shen, Chang-Yu Hsieh*, Tingjun Hou*, Harnessing deep learning for enhanced ligand docking, Trends in Pharmacological Sciences, 2024, 45, 103-106, Xujun Zhang, Chao Shen, Haotian Zhang, Yu Kang, Chang-Yu Hsieh*, Tingjun Hou*, Advancing Ligand Docking through Deep Learning: Challenges and Prospects in Virtual Screening, Accounts of Chemical Research, 2024, 57, 1500-1509, (Cover Review) Jingxuan Ge, Dejun Jiang, Huiyong Sun, Yu Kang, Peichen Pan, Yafeng Deng, Chang-Yu Hsieh*, Tingjun Hou*, Deep-learning-based prediction framework for protein-peptide interactions with structure generation pipeline, Cell Reports Physical Science, 2024, 5, 101980, Jiacai Yi, Shaohua Shi, Li Fu, Ziyi Yang, Peifei Nie, Aiping Lu, Chengkun Wu, Yafeng Deng, Changyu Hsieh, Xiangxiang Zeng, Tingjun Hou*, Dongsheng Cao*, OptADMET: an open substructure modification guiding workspace for multiple ADMET property optimization, Nature Protocols, 2024, 19, 1105-1121, Renling Hu, Jintu Zhang, Yu Kang, Zhe Wang, Peichen Pan, Yafeng Deng, Chang-Yu Hsieh*, Tingjun Hou*, Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization, Journal of Chemical Theory and Computation, 2024, 20, 1465-1478, Haiyi Chen, Yuxin Zhou, Xinyue Wang, Xin Chai, Zhe Wang, Ercheng Wang, Lei Xu, Tingjun Hou*, Dan Li*, Mojie Duan*, Discovery of Novel Anti‐Resistance AR Antagonists Guided by Funnel Metadynamics Simulation, Advanced Science, 2024, 11, 2309261, Li Fu, Shaohua Shi, Jiacai Yi, Ningning Wang, Yuanhang He, Zhenxing Wu, Jinfu Peng, Youchao Deng, Wenxuan Wang, Chengkun Wu, Aiping Lyu, Xiangxiang Zeng, Wentao Zhao, Tingjun Hou*, Dongsheng Cao*, ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support, Nucleic Acids Research, 2024, 52(W1), W422-W431, Wenjia Qian, Xiaorui Wang, Yu Kang, Peichen Pan, Tingjun Hou*, Chang-Yu Hsieh*, A general model for predicting enzyme functions based on enzymatic reactions, Journal of Cheminformatics, 2024, 16, 38, Kepeng Chen, Ruolan Xu, Xueping Hu, Dan Li, Tingjun Hou*, Yu Kang*, Recent advances in the development of DprE1 inhibitors using AI/CADD approaches, Drug Discovery Today, 2024, 29, 103987, Tianhao Wang, Jianbo Tong*, Xing Zhang, Zhe Wang, Lei Xu, Peichen Pan*, Tingjun Hou*, Structure-based virtual screening of novel USP5 inhibitors targeting the zinc finger ubiquitin-binding domain, Computers in Biology and Medicine, 2024, 174, 108397, Shukai Gu, Yuwei Yang, Yihao Zhao, Jiayue Qiu, Xiaorui Wang, Henry Hoi Yee Tong, Liwei Liu, Xiaozhe Wan, Huanxiang Liu*, Tingjun Hou*, Yu Kang*, Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios, Journal of Chemical Information and Modeling, 2024, 64, 3630-3639, Huifeng Zhao, Dejun Jiang, Chao Shen, Jintu Zhang, Xujun Zhang, Xiaorui Wang, Dou Nie, Tingjun Hou*, Yu Kang*, Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes, Journal of Chemical Information and Modeling, 2024, 64, 2112-2124, Hongyan Du, Guo-Wei Wei*, Tingjun Hou, Multiscale topology in interactomic network: From transcriptome to antiaddiction drug repurposing, Briefings in Bioinformatics, 2024, 25, bbae054, Shukai Gu, Lingjie Bao, Yuwei Yang, Yihao Zhao, Henry Hoi Yee Tong, Liwei Liu, Huanxiang Liu*, Tingjun Hou*, Yu Kang*, AMGC is a multiple-task graph neutral network for epigenetic target profiling, Cell Reports Physical Science, 2024, 5, 101850, Mingyang Wang, Zhengjian Wu, Jike Wang, Gaoqi Weng, Yu Kang, Peichen Pan, Dan Li, Yafeng Deng, Xiaojun Yao, Zhitong Bing, Chang-Yu Hsieh*, Tingjun Hou*, GARel: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space, Journal of Chemical Information and Modeling, 2024, 64, 1213-1228, Siyuan Chen, Yao Liu, Zhe Wang, Chengcheng Qi, Yanzhen Yu, Lei Xu, Tingjun Hou*, Rong Sheng*, Identification of 3-aryl-5-methyl-isoxazole-4-carboxamide derivatives and analogs as novel HIF-2α agonists through docking-based virtual screening and structural modification, European Journal of Medicinal Chemistry, 2024, 268, 116227, Yiheng Zhu, Jialu Wu, Chaowen Hu, Jiahuan Yan, Kim Hsieh*, Tingjun Hou*, Jian Wu*, Sample-efficient Multi-objective Molecular Optimization with GflowNets, Advances in Neural Information Processing Systems 36 (NeurIPS 2023), Liu Yang, Xueping Hu, Yang Lu, Ruolan Xu, Yaping Xu, Wanli Ma, Md Shah Alam, Tianyu Zhang, Xin Chai, Yixuan Lei, Qing Ye, Xiaowu Dong, Yu Kang, Jinxin Che*, Tingjun Hou*, Dan Li*, Discovery of N-(1-(6-oxo-1,6-dihydropyrimidine)-pyrazole) Acetamide Derivatives as Novel Noncovalent DprE1 Inhibitors against Mycobacterium tuberculosis, Journal of Medicinal Chemistry, 2024, 67, 1914-1931, Heng Cai, Chao Shen, Tianye Jian, Xujun Zhang, Tong Chen, Xiaoqi Han, Zhuo Yang, Wei Dang, Chang-Yu Hsieh, Yu Kang, Peichen Pan, Xiangyang Ji, Jianfei Song*, Tingjun Hou*, Yafeng Deng*, CarsiDock: a deep learning paradigm for accurate protein-ligand docking and screening based on large-scale pre-training, Chemical Science, 2024, 15, 1449-1471, Tianyue Wang, Langcheng Wang, Xujun Zhang, Chao Shen, Odin Zhang, Jike Wang, Jialu Wu, Ruofan Jin, Donghao Zhou, Shicheng Chen, Liwei Liu, Xiaorui Wang, Chang-Yu Hsieh, Guangyong Chen, Peichen Pan*, Yu Kang*, Tingjun Hou*, Comprehensive Assessment of Protein Loop Modeling Programs on Large-scale Datasets: Prediction Accuracy and Efficiency, Briefings in Bioinformatics, 2024, 25, bbad486, Dejun Jiang, Hongyan Du, Huifeng Zhao, Yafeng Deng, Zhenxing Wu, Jike Wang, Yundian Zeng, Haotian Zhang, Xiaorui Wang, Ercheng Wang, Tingjun Hou*, Chang-Yu Hsieh*, Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA-ligand complexes, Physical Chemistry Chemical Physics, 2024, 26, 10323-10335, Xiaodan Yin, Chang-Yu Hsieh*, Xiaorui Wang, Zhenxing Wu, Qing Ye, Yafeng Deng, Hongming Chen, Pei Luo, Huanxiang Liu, Tingjun Hou*, Xiaojun Yao*, Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning, Research, 2024, 7, 0292, Gaoqi Weng, Huifeng Zhao, Dou Nie, Haotian Zhang, Liwei Liu*, Tingjun Hou*, Yu Kang*, RediscMol: Benchmarking molecular generation models in biological properties, Journal of Medicinal Chemistry, 2024, 67, 1533-1543, Haiyang Zhong, Xinyue Wang, Shicheng Chen, Zhe Wang, Huating Wang, Lei Xu, Tingjun Hou, Xiaojun Yao, Dan Li, Peichen Pan, Discovery of Novel Inhibitors of BRD4 for Treating Prostate Cancer: A Comprehensive Case Study for Considering Water Networks in Virtual Screening and Drug Design, Journal of Medicinal Chemistry, 2024, 67, 138-151, Xing Zhang, Jianbo Tong, Tianhao Wang, Tianyue Wang, Lei Xu, Zhe Wang, Tingjun Hou, Peichen Pan, Dissecting the role of ALK double mutations in drug resistance to lorlatinib with in-depth theoretical modeling and analysis, Computers in Biology and Medicine, 2024, 169, 107815, Zipeng Zhong, Jie Song, Zunlei Feng, Tiantao Liu, Lingxiang Jia, Shaolun Yao, Tingjun Hou, Mingli Song, Recent advances in deep learning for retrosynthesis, Wiley interdisciplinary reviews: Computational Molecular Science, 2024, 14, e1694, Odin Zhang, Tianyue Wang, Gaoqi Weng, Dejun Jiang, Ning Wang, Xiaorui Wang, Huifeng Zhao, Jialu Wu, Ercheng Wang, Guangyong Chen, Yafeng Deng, Peichen Pan, Yu Kang*, Chang-Yu Hsieh*, Tingjun Hou*, Learning on topological surface and geometric structure for 3D molecular generation, Nature Computational Science, 2023, 3, 849-859, Odin Zhang, Guangyong Chen, Tingjun Hou, AI-powered structure-based drug design inspired by the lock-and-key model, Nature Computational Science, Research Briefing, 2023, 3, 827-828, Xujun Zhang, Odin Zhang, Chao Shen, Wanglin Qu, Shicheng Chen, Hanqun Cao, Yu Kang, Zhe Wang, Ercheng Wang, Jintu Zhang, Yafeng Deng, Furui Liu, Tianyue Wang, Hongyan Du, Langcheng Wang, Peichen Pan*, Guangyong Chen*, Chang-Yu Hsieh*, Tingjun Hou*, Efficient and accurate large library ligand docking with KarmaDock, Nature Computational Science, 2023, 3, 789-804. Odin Zhang, Jintu Zhang, Jieyu Jin, Xujun Zhang, RenLing Hu, Chao Shen, Hanqun Cao, Hongyan Du, Yu Kang, Yafeng Deng, Furui Liu*, Guangyong Chen*, Chang-Yu Hsieh*, Tingjun Hou*, ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling, Nature Machine Intelligence, 2023, 5, 1020-1030. Zhenxing Wu, Jike Wang, Hongyan Du, Dejun Jiang, Yu Kang, Dan Li, Peichen Pan, Yafeng Deng, Dongsheng Cao, Chang-Yu Hsieh*, Tingjun Hou*, Substructure Mask Explanation (SME): an intuitive graph neural network explanation approach for mining structure-activity information from molecular property prediction models, Nature Communications, 2023, 14, 2585. Weitao Fu, Hao Yang, Chenxian Hu, Jianing Liao, Zhou Gong, Minkui Zhang, Shuai Yang, Shangxiang Ye, Yixuan Lei, Rong Sheng, Zhiguo Zhang, Xiaojun Yao, Chun Tang*, Dan Li*, Tingjun Hou*, Small-Molecule Inhibition of Androgen Receptor Dimerization as a Strategy against Prostate Cancer, ACS Central Science, 2023, 9, 675-684. Zhenxing Wu, Jihong Chen, Yitong Li, Yafeng Deng, Haitao Zhao, Chang-Yu Hsieh*, Tingjun Hou*, From Black Boxes to Actionable Insights: A Perspective on Explainable Artificial Intelligence for Scientific Discovery, Journal of Chemical Information and Modeling, 2023, 63, 7617-7627. Sutong Xiang, Zhe Wang, Rongfan Tang, Lingling Wang, Qinghua Wang, Yang Yu, Qirui Deng, Tingjun Hou*, Haiping Hao*, Huiyong Sun*, Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor via Combined Enhanced Sampling, Journal of Chemical Information and Modeling, 2023, 63, 7529-7544. Qing Ye, Ruolan Xu, Dan Li, Yu Kang, Yafeng Deng, Feng Zhu, Jiming Chen*, Shibo He, Chang-Yu Hsieh*, Tingjun Hou*, Integrating multi-modal deep learning on knowledge graph for the discovery of synergistic drug combinations against infectious diseases, Cell Reports Physical Science, 2023, 8, 101520. Hongyan Du, Dejun Jiang, Odin Zhang, Zhenxing Wu, Junbo Gao, Xujun Zhang, Xiaorui Wang, Yafeng Deng, Yu Kang, Dan Li, Peichen Pan*, Chang-Yu Hsieh*, Tingjun Hou*, A Flexible Data-Free Framework for Structure-Based De Novo Drug Design with Reinforcement Learning, Chemical Science, 2023, 14, 12166-12181. Zhe Wang, Haiyang Zhong, Jintu Zhang, Peichen Pan, Dong Wang, Huanxiang Liu, Xiaojun Yao, Tingjun Hou*, Yu Kang*, Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets, Journal of Chemical Information and Modeling, 2023, 63, 6525-6536. Yiheng Zhu, Zhenqiu Ouyang, Ben Liao, Jialu Wu, Yixuan Wu, Chang-Yu Hsieh*, Tingjun Hou*, Jian Wu*, MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation, Proceedings of the Thirty-Second International Joint Conference on Artificial Intelligence (IJCAI2023), 2023, 5002-5010. Yunxia Wang, Ziqi Pan, Minjie Mou, Weiqi Xia, Hongning Zhang, Hanyu Zhang, Jin Liu, Lingyan Zheng, Yongchao Luo, Hanqi Zheng, Xinyuan Yu, Xichen Lian, Zhenyu Zeng, Zhaorong Li, Bing Zhang, Mingyue Zheng, Honglin Li, Tingjun Hou, Feng Zhu, A task-specific encoding algorithm for RNAs and RNA-associated interactions based on convolutional autoencoder, Nucleic Acids Research, 2023, 21, e110. Xiaodan Yin, Xiaorui Wang, Yuquan Li, Jike Wang, Yuwei Wang, Yafeng Deng, Tingjun Hou, Huanxiang Liu, Pei Luo, Xiaojun Yao, CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules, Journal of Chemical Information and Modeling, 2023, 63, 6169-6176. Min Li, Huijuan Yu, Yiran Li, Xin Li, Shiqing Huang, Xiaogang Liu, Gaoqi Weng, Lei Xu, Tingjun Hou, Dong-Sheng Guo, Yi Wang, Rational design of supramolecular self-assembly sensor for living cell imaging of HDAC1 and its application in high-throughput screening, Biosensors and Bioelectronics, 2023, 242, 115716. Shukai Gu, Huanxiang Liu, Liwei Liu, Tingjun Hou*, Yu Kang*, Artificial intelligence methods in kinase targets profiling: advances and challenges, Drug Discovery Today, 2023, 28, 103796. Xiaorui Wang, Chang-Yu Hsieh*, Xiaodan Yin, Jike Wang, Yuquan Li, Yafeng Deng, Dejun Jiang, Zhenxing Wu, Hongyan Du, Hongming Chen, Yun Li, Huanxiang Liu, Yuwei Wang, Pei Luo, Tingjun Hou*, Xiaojun Yao*, Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center, Research, 2023, 6, 0231. Jian Gao, Zheyuan Shen, Yufeng Xie, Jialiang Lu, Yang Lu, Sikang Chen, Qingyu Bian, Yue Guo, Liteng Shen, Jian Wu, Binbin Zhou, Tingjun Hou, Qiaojun He, Jinxin Che, Xiaowu Dong, TransFoxMol: predicting molecular property with focused attention, Briefings in Bioinformatics, 2023, 24, bbad306. Haiyi Chen, Yue Guo, Shengqing Ye, Jintu Zhang, Haotian Zhang, Na Liu, Rui Zhou, Tingjun Hou, Hongguang Xia, Yu Kang, Mojie Duan, On the Dynamic Mechanism of Long-Flexible Fatty Acid Binding to Fatty Acid Binding Protein: Resolving the Long-Standing Debate, Journal of Chemical Information and Modeling, 2023, 63, 5232-5243. Xujun Zhang, Chao Shen, Tianyue Wang, Yafeng Deng, Yu Kang, Dan Li, Tingjun Hou*, Peichen Pan*, ML-PLIC: a web platform for characterizing protein–ligand interactions and developing machine learning-based scoring functions, Briefings in Bioinformatics, 2023, 24, bbad295. Dejun Jiang, Huifeng Zhao, Hongyan Du, Yafeng Deng, Zhenxing Wu, Jike Wang, Yundian Zeng, Haotian Zhang, Xiaorui Wang, Jian Wu*, Chang-Yu Hsieh*, Tingjun Hou*, How Good Are Current Docking Programs at Nucleic Acid-Ligand Docking? A Comprehensive Evaluation, Journal of Chemical Theory and Computation, 2023, 66, 10808-10823. Jieyu Jin, Dong Wang, Guqin Shi, Jingxiao Bao, Jike Wang, Haotian Zhang, Peichen Pan, Dan Li, Xiaojun Yao, Huanxiang Liu, Tingjun Hou*, Yu Kang*, FFLOM: A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization, Journal of Medicinal Chemistry, 2023, 66, 10808-10823. Chao Shen, Xujun Zhang, Chang-Yu Hsieh, Yafeng Deng, Dong Wang, Lei Xu, Jian Wu, Dan Li, Yu Kang, Tingjun Hou *, Peichen Pan*, A generalized protein-ligand scoring framework with balanced scoring, docking, ranking and screening powers, Chemical Science, 2023, 14, 8129-8146. Xujun Zhang, Chao Shen, Dejun Jiang, Jintu Zhang, Qing Ye, Lei Xu, Tingjun Hou, Peichen Pan, Yu Kang, TB-IECS: an accurate machine learning-based scoring function for virtual screening, Journal of Cheminformatics, 2023, 15, 63. Xujun Zhang, Chao Shen, Tianyue Wang, Yu Kang, Dan Li, Peichen Pan, Jike Wang, Gaoang Wang, Yafeng Deng, Lei Xu, Dongsheng Cao*, Tingjun Hou*, Zhe Wang*, Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions, Journal of Medicinal Chemistry, 2023, 66, 9174-9183. Rongfan Tang, Zhe Wang, Sutong Xiang, Lingling Wang, Yang Yu, Qinghua Wang, Qirui Deng, Tingjun Hou*, and Huiyong Sun*, Uncovering the Kinetic Characteristics and Degradation Preference of PROTAC Systems with Advanced Theoretical Analyses, JACS Au, 2023, 3, 1775-1789. Qinghua Wang, Zhe Wang, Qirui Deng, Sutong Xiang, Rongfan Tang, Yang Yu, Tingjun Hou*, Haiping Hao*, Huiyong Sun*, Discriminating functional and non-functional nuclear-receptor ligands with a conformational selection-inspired machine learning algorithm, Cell Reports Physical Science, 2023, 8, 101466. Yang Yu, Zhe Wang, Lingling Wang, Qinghua Wang, Rongfan Tang, Sutong Xiang, Qirui Deng, Tingjun Hou*, Huiyong Sun*, Deciphering the Shared and Specific Drug Resistance Mechanisms of Anaplastic Lymphoma Kinase via Binding Free Energy Computation, Research, 2023, 6, 0170. Jike Wang, Yundian Zeng, Huiyong Sun, Junmei Wang, Xiaorui Wang, Ruofan Jin, Mingyang Wang, Xujun Zhang, Dongsheng Cao, Xi Chen*, Chang-Yu Hsieh*, Tingjun Hou*, Molecular Generation with Reduced Labeling through Constraint Architecture, Journal of Chemical Information and Modeling, 2023, 63, 3319-3327. Yunxia Wang, Zhen Chen, Ziqi Pan, Shijie Huang, Jin Liu, Weiqi Xia, Hongning Zhang, Mingyue Zheng, Honglin Li, Tingjun Hou, Feng Zhu, RNAincoder: a deep learning-based encoder for RNA and RNA-associated interaction, Nucleic Acids Research, 2023, 51, W509-W519. Yuwei Yang, Chang-Yu Hsieh, Yu Kang, Tingjun Hou, Huanxiang Liu, Xiaojun Yao, Deep Generation Model Guided by the Docking Score for Active Molecular Design, Journal of Chemical Information and Modeling, 2023, 63, 2983-2991. Suqing Yang, Liuxia Zhang, Youjin Ge, Jinwei Zhang, Jianxin Hu, Chengying Shen, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, In-silico target prediction by ensemble chemogenomic model based on multi-scale information of chemical structures and protein sequences, Journal of Cheminformatics, 2023, 15, 48. Kexin Chen, Guangyong Chen, Junyou Li, Yuansheng Huang, Ercheng Wang, Tingjun Hou, Pheng-Ann Heng, MetaRF: attention-based random forest for reaction yield prediction with a few trails, Journal of Cheminformatics, 2023, 15, 43. Ziyi Yang, Shaohua Shi, Li Fu, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, Matched Molecular Pair Analysis in Drug Discovery: Methods and Recent Applications, Journal of Medicinal Chemistry, 2023, 63, 2345-2359. Yanjing Duan, Li Fu, Xiaochen Zhang, Tengzhi Long, Yuanhang He, Zhaoqian Liu, Aiping Lu, Yafeng Deng, Chang-Yu Hsieh, Tingjun Hou*, Dongsheng Cao*, Improved GNNs for logD7.4 Prediction by Transferring Knowledge from Low-Fidelity Data,Journal of Chemical Information and Modeling, 2023, 63, 2345-2359. Haixia Wang, Yueqi Zhang, Jingrui Wang, Yun Chen, Tingjun Hou, Youfu Zhao, Zhonghua Ma, The sphinganine C4-hydroxylase FgSur2 regulates sensitivity to azole antifungal agents and virulence of Fusarium graminearum,Microbiological Research, 2023, 271, 127347. Yuchen Sun, Tingjun Hou, Xibing He, Viet Hoang Man, Junmei Wang, Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n‐octanol–water partition coefficient (logP) for druglike molecules using MM‐PBSA method,Journal of Computational Chemistry, 2023, 44, 1300-1311. Yuchen Sun, Xibing He, Tingjun Hou, Lianjin Cai, Viet Hoag Man, Junmei Wang, Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method,Journal of Computational Chemistry, 2023, 44, 1334-1346. Jintu Zhang, Haotian Zhang, Zhixin Qin, Yu Kang, Xin Hong*, Tingjun Hou*, Quasiclassical Trajectory Simulation as a Protocol to Build Locally Accurate Machine Learning Potentials,Journal of Chemical Information and Modeling, 2023, 63, 1133-1142. Dejun Jiang, Zhaofeng Ye, Chang-Yu Hsieh, Zhiyi Yang, Xujun Zhang, Yu Kang, Hongyan Du, Zhenxing Wu, Jike Wang, Yundian Zeng, Haotian Zhang, Xiaorui Wang, Mingyang Wang, Xiaojun Yao, Shengyu Zhang*, Jian Wu*, Tingjun Hou*, MetalProGNet: A Structure-based Deep Graph Model for Metalloprotein-Ligand Interaction Predictions, Chemical Science, 2023, 14, 2054-2069. Haotian Zhang, Shengming Li, Jintu Zhang, Jike Wang, Dejun Jiang, Zhiwen Bian, Yixue Zhang, Yafeng Deng, Jianfei Song, Yu Kang*, Tingjun Hou*, SDEGen: Learning to Evolve Molecular Conformations from Thermodynamic Noise for Conformation Generation, Chemical Science, 2023, 14, 1557-1568. Yihao Zhao, Jintu Zhang, Haotian Zhang, Shukai Gu, Yafeng Deng, Yaoquan Tu*, Tingjun Hou*, Yu Kang*, Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems, Journal of Physical Chemistry Letters, 2023, 14, 1103-1112. Gaoqi Weng, Xuanyan Cai, Dongsheng Cao, Hongyan Du, Chao Shen, Yafeng Deng, Qiaojun He, Bo Yang, Dan Li*, Tingjun Hou*, PROTAC-DB 2.0: an updated database of PROTACs, Nucleic Acids Research, 2023, 51(D1), D1367-D1372. Kaiyue Ji, Chong Liu, Zhaoqian Liu, Yafeng Deng, Tingjun Hou*, Dongsheng Cao*, Comprehensive assessment of nine target prediction web services: which should we choose for target fishing?, Briefings in Bioinformatics, 2023, 24, bbad014. Shukai Gu, Chao Shen, Jiahui Yu, Hong Zhao, Huanxiang Liu, Liwei Liu, Rong Sheng, Lei Xu, Zhe Wang*, Tingjun Hou*, Yu Kang*, Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?, Briefings in Bioinformatics, 2023, 24, bbad008. Xin Chai, Xueping Hu, Xinyue Wang, Huating Wang, Jinping Pang, Wenfang Zhou, Jianing Liao, Luhu Shan, Xiaohong Xu, Lei Xu, Hongguang Xia*, Tingjun Hou*, Dan Li*, Computationally guided discovery of novel non-steroidal AR-GR dual antagonists demonstrating potency against antiandrogen resistance , Acta Pharmacologica Sinica, 2023, 44, 1500-1518. Fengcheng Li, Jiayi Yin, Mingkun Lu, Minjie Mou, Zhaorong Li, Zhenyu Zeng, Ying Tan, Shanshan Wang, Xinyi Chu, Haibin Dai, Tingjun Hou, Su Zeng, Yuzong Chen, Feng Zhu, DrugMAP: molecular atlas and pharma-information of all drugs, Nucleic Acids Research, 2023, 51(D1), D1288-D1299. Kuerbannisha Amahong, Wei Zhang, Ying Zhou, Song Zhang, Jiayi Yin, Fengcheng Li, Hongquan Xu, Tianci Yan, Zixuan Yue, Yuhong Liu, Tingjun Hou, Yunqing Qiu, Lin Tao, Lianyi Han, Feng Zhu, CovInter: interaction data between coronavirus RNAs and host proteins, Nucleic Acids Research, 2023, 51(D1), D546-D556. Lei Wang, Shaohua Shi, Hui Li, Xiangxiang Zeng, Suyou Liu, Zhaoqian Liu, Yafeng Deng, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, Reducing false positive rate of docking-based virtual screening by active learning, Briefings in Bioinformatics, 2023, 24, bbac544. Lingling Wang, Lei Xu, Zhe Wang, Tingjun Hou*, Haiping Hao*, Huiyong Sun*, Cooperation of structural motifs controls drug selectivity in cyclin-dependent kinases: an advanced theoretical analysis, Briefings in Bioinformatics, 2023, 24, bbac544. Dong Wang, Zhenxing Wu, Chao Shen, Lingjie Bao, Hao Luo, Zhe Wang, Hucheng Yao, Dexin Kong*, Cheng Luo*, Tingjun Hou*, Learning with uncertainty to accelerate the discovery of histone lysine-specific demethylase 1A (KDM1A/LSD1) inhibitors, Briefings in Bioinformatics, 2023, 1, bbac592. Lei Xu, Xuyang Mu, Minmin Liu, Zhijia Wang, Chao Shen, Qianwen Mu, Bo Feng, Yechun Xu, Tingjun Hou, Lixin Gao, Haini Jiang, Jia Li, Yubo Zhou, Wenlong Wang, Novel thieno [2, 3-b] quinoline-procaine hybrid molecules: A new class of allosteric SHP-1 activators evolved from PTP1B inhibitors, Chinese Chemical Letters, 2023, 34, 108063. Jialu Wu, Yue Wan, Zhenxing Wu, Shengyu Zhang, Dongsheng Cao*, Chang-Yu Hsieh*, Tingjun Hou*, MF-SuP-pKa: Multi-fidelity modeling with subgraph pooling mechanism for pKa prediction, Acta Pharmaceutica Sinica B, 2023, 13, 2572-2584. Lingjie Bao, Zhe Wang, Zhenxing Wu, Hao Luo, Jiahui Yu, Yu Kang*, Dongsheng Cao*, Tingjun Hou*, Kinome-wide polypharmacology profiling of small molecules by multi-task graph isomorphism network approach, Acta Pharmaceutica Sinica B, 2023, 13, 54-67. Mingyang Wang, Jike Wang, Gaoqi Weng, Yu Kang, Peichen Pan, Dan Li, Yafeng Deng, Honglin Li*, Chang-Yu Hsieh*, Tingjun Hou*, ReMODE: a deep learning-based web server for target-specific drug design, Journal of Cheminformatics, 2022, 14, 84. Tengzhi Long, Shaohua Shi, Shao Liu, Aiping Lu, Zhaoqian Liu, Min Li, Tingjun Hou*, Dongsheng Cao*, Structural Analysis and Prediction of Hematotoxicity Using Deep Learning Approaches, Journal of Chemical Information and Modeling, 2022, 63, 111-125. Ningning Wang, Xianggui Wang, Guoli Xiong, Ziyi Yang, Aiping Lu, Xiang Chen, Shao Liu, Tingjun Hou*, Dongsheng Cao*, Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes, Journal of Cheminformatics, 2022, 14, 23. Jialu Wu, Junmei Wang, Zhenxing Wu, Shengyu Zhang, Yafeng Deng, Yu Kang, Dongsheng Cao*, Chang-Yu Hsieh*, Tingjun Hou*, ALipSol: An Attention-Driven Mixture-of-Experts Model for Lipophilicity and Solubility Prediction, Journal of Chemical Information and Modeling, 2022, 62, 5975-5987. Dan Lia, Xiaodong Bao, Jinping Pang, Xueping Hu, Longling Wang, Jiajia Wang, Zhaoxu Yang, Lei Xu, Siyu Wang, Qinjie Weng*, Sunliang Cui*, Tingjun Hou*, Discovery and Optimization of N-acyl-6-sulfonamide-tetrahydroquinoline Derivatives as Novel Non-steroidal Selective Glucocorticoid Receptor Modulators, Journal of Medicinal Chemistry, 2022, 65, 15710-15724. Xiaochen Zhang, Chengkun Wu*, Jiacai Yi, Xiangxiang Zeng, Canqun Yang, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, Pushing the Boundaries of Molecular Property Prediction for Drug Discovery with Multi-task Learning BERT Enhanced by SMILES Enumeration, Research, 2022, 5, 0004. Tiantian Xu, Qisheng Ma, Yanan Li, Qing Yu, Peichen Pan, Yawen Zheng, Zhijian Li, Xiufang Xiong, Tingjun Hou, Bin Yu, Hongmin Liu, Yi Sun, A small molecule inhibitor of the UBE2F-CRL5 axis induces apoptosis and radiosensitization in lung cancer, Signal Transduction and Targeted Therapy, 2022, 7, 354. Gaoang Wang, Jiahui Yu, Hongyan Du, Chao Shen, Xujun Zhang, Yifei Liu, Yangyang Zhang, Dongsheng Cao, Peichen Pan*, Tingjun Hou*, VGSC-DB: an online database of voltage-gated sodium channels, Journal of Cheminformatics, 2022, 14, 75. Gaoang Wang, Lei Xu, Haiyi Chen, Yifei Liu, Peichen Pan*, Tingjun Hou*, Recent advances in computational studies on voltage-gated sodium channels: drug design and mechanism studies , WIRES Computational Molecular Science, 2022, e1641. Ling Pan, Weidong Tang, Ke Wang, Qifeng Fang, Mengru Liu, Zhanxun Wu, Yi Wang, Sunliang Cui, Gang Hu, Tingjun Hou, Weiwei Hu, Zhong Chen, Xiangnan Zhang, Novel Caspase-1 inhibitor CZL80 improves neurological function in mice after progressive ischemic stroke within a long therapeutic time-window, Acta Pharmacologica Sinica, 2022, 43, 2817-2827. Jialu Wu, Yu Kang, Peichen Pan*, Tingjun Hou*, Machine learning methods for pKa prediction of small molecules: advances and challenges, Drug Discovery Today, 2022, 27, 103372. Haixia, Wang, Yun Chen, Tingjun Hou, Yunqing Jia, Zhonghua Ma, The very long-chain fatty acid elongase FgElo2 governs tebuconazole sensitivity and virulence in Fusarium graminearum, Environmental Microbiology, 2022, 24, 5362-5377. Changwei Chen, Xin Chai, Xueping Hu, Shengying Lou, Dan Li*, Tingjun Hou*, Sunliang Cui*, Discovery of 2-(1-(3-Chloro-4-cyanophenyl)-1H-pyrazol-3-yl)acetamides as Potent, Selective, and Orally Available Antagonists Targeting the Androgen Receptor, Journal of Medicinal Chemistry, 2022, 65, 13074-13093. Zipeng Zhong, Jie Song, Zunlei Feng, Tiantao Liu, Lingxiang Jia, Shaolun Yao, Min Wu, Tingjun Hou*, Mingli Song*, Root-aligned SMILES: a tight representation for chemical reaction prediction, Chemical Science, 2022, 13, 9023-9034. Yang Yu, Zhe Wang, Lingling Wang, Sheng Tian, Tingjun Hou*, Huiyong Sun*, Predicting the mutation effects of protein-ligand interactions via end-point binding free energy calculations: strategies and analyses, Journal of Cheminformatics, 2022, 14, 56. Jike Wang, Xiaorui Wang, Huiyong Sun, Mingyang Wang, Yundian Zeng, Dejun Jiang, Zhenxing Wu, Zeyi Liu, Ben Liao, Xiaojun Yao, Chang-Yu Hsieh*, Dongsheng Cao*, Xi Chen*, Tingjun Hou*, ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery, Journal of Medicinal Chemistry, 2022, 65, 12482-12496. Qinghua Wang, Zhe Wang, Sheng Tian, Lingling Wang, Rongfan Tang, Yang Yu, Jingxuan Ge, Tingjun Hou*, Haiping Hao*, Huiyong Sun*, Determination of Molecule Category of Ligands Targeting the Ligand-Binding Pocket of Nuclear Receptors with Structural Elucidation and Machine Learning, Journal of Chemical Information and Modeling, 2022, 62, 3993-4007. Jie Yu, Xin Chai, Jinping Pang, Zhe Wang, Hong Zhao, Tianli Xie, Lei Xu, Rong Sheng, Dan Li, Su Zeng, Tingjun Hou*, Yu Kang*, Discovery of novel non-nucleoside inhibitors with high potency and selectivity for DNA methyltransferase 3A, European Journal of Medicinal Chemistry, 2022, 114646. Jiacai Yi, Chengkun Wu, Xiaochen Zhang, Xinyi Xiao, Yanlong Qiu, Wentao Zhao, Tingjun Hou*, Dongsheng Cao*, MICER: a pre-trained encoder-decoder architecture for molecular image captioning, Bioinformatics, 2022, btac545. Chao Shen, Xujun Zhang, Yafeng Deng, Junbo Gao, Dong Wang, Lei Xu, Peichen Pan*, Tingjun Hou*, Yu Kang*, Boosting Protein-Ligand Binding Pose Prediction and Virtual Screening Based on Residue-Atom Distance Likelihood Potential and Graph Transformer, Journal of Medicinal Chemistry, 2022, 65, 10691-10706. Xinlei Zhuang, Zhe Wang, Jiansheng Fan, Xuefei Bai, Yingchun Xu, James J Chou, Tingjun Hou, Shuqing Chen, Liqiang Pan, Structure-guided and phage-assisted evolution of a therapeutic anti-EGFR antibody to reverse acquired resistance, Nature Communications, 2022, 3, 1-16. Hongyan Du, Dejun Jiang, Junbo Gao, Xujun Zhang, Lingxiao Jiang, Yundian Zeng, Zhenxing Wu, Chao Shen, Lei Xu, Dongsheng Cao*, Tingjun Hou*, Peichen Pan*, Proteome-Wide Profiling of the Covalent-Druggable Cysteines with a Structure-Based Deep Graph Learning Network, Research, 2022, 9873564. Mingyang Wang, Chang-Yu Hsieh, Jike Wang, Dong Wang, Gaoqi Weng, Chao Shen, Xiaojun Yao, Zhitong Bing, Honglin Li*, Dongsheng Cao*, Tingjun Hou*, RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design, Journal of Medicinal Chemistry, 2022, 65, 9478-9492. Yuwei Yang, Zhenxing Wu, Xiaojun Yao, Yu Kang, Tingjun Hou, Chang-Yu Hsieh, Huanxiang Liu, Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation, Journal of Chemical Information and Modeling, 2022, 62, 3191-3199. Jiahui Yu, Jike Wang, Hong Zhao, Junbo Gao, Yu Kang, Dongsheng Cao, Zhe Wang*, Tingjun Hou*, Organic Compound Synthetic Accessibility Prediction Based on the Graph Attention Mechanism, Journal of Chemical Information and Modeling, 2022, 62, 2973-2986. Xujun Zhang, Chao Shen, Ben Liao, Dejun Jiang, Jike Wang, Zhenxing Wu, Hongyan Du, Tianyue Wang, Wenbo Huo, Lei Xu, Dongsheng Cao*, Chang-Yu Hsieh*, Tingjun Hou*, TocoDecoy: A New Approach to Design Unbiased Datasets for Training and Benchmarking Machine-Learning Scoring Functions, Journal of Medicinal Chemistry, 2022, 65, 7918-7932. Zhe Wang, Hong Pan, Huiyong Sun, Yu Kang, Huanxiang Liu, Dongsheng Cao*, Tingjun Hou*, fastDRH: a webserver to predict and analyze protein-ligand complexes based on molecular docking and MM/PB(GB)SA computation, Briefings in Bioinformatics, 2022, bbac201. Xueping Hu, Jinping Pang, Changwei Chen, Dejun Jiang, Chao Shen, Xin Chai, Liu Yang, Xujun Zhang, Lei Xu, Sunliang Cui, Tingjun Hou, Dan Li*, Discovery of novel non-steroidal selective glucocorticoid receptor modulators by structure-and IGN-based virtual screening, structural optimization, and biological evaluation, European Journal of Medicinal Chemistry, 2022, 237, 114382. Ningning Wang, Xianggui Wang, Guoli Xiong, Ziyi Yang, Aiping Lu, Xiang Chen, Shao Liu, Tingjun Hou*, Dongsheng Cao*, Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes, Journal of Cheminformatics, 2022, 14, 23. Zhenxing Wu, Dejun Jiang, Jike Wang, Xujun Zhang, Hongyan Du, Lurong Pan, Changyu Hsieh*, Dongsheng Cao*, Tingjun Hou*, Knowledge-based BERT: a method to extract molecular features like computational chemists, Briefings in Bioinformatics, 2022, 23, bbac131.binding free energy calculations, Briefings in Bioinformatics, 2022, 23, bbac127. Rongfan Tang, Pengcheng Chen, Zhe Wang, Lingling Wang, Haiping Hao*, Tingjun Hou*, Huiyong Sun*, Characterizing the stabilization effects of stabilizers in protein-protein systems with end-point binding free energy calculations, Briefings in Bioinformatics, 2022, 23, bbac127. Renhong Yan, Enjun Xie, Yaning Li, Jin Li, Yuanyuan Zhang, Ximin Chi, Xueping Hu, Lei Xu, Tingjun Hou, Brent R. Stockwell, Junxia Min, Qiang Zhou & Fudi Wang, The structure of erastin-bound xCT-4F2hc complex reveals molecular mechanisms underlying erastin-induced ferroptosis, Cell Research, 2022, 32, 687–690. Xiaochen Zhang, Jiacai Yi, Guoping Yang, Chengkun Wu, Tingjun Hou*, Dongsheng Cao*, ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images, Briefings in Bioinformatics, 2022, 23, bbac033. Rui Shi, Peichen Pan, Rui Lv, Chongqing Ma, Enhui Wu, Ruochen Guo, Zhihao Zhao, Hexing Song, Joe Zhou, Yang Liu, Guoqiang Xu, Tingjun Hou*, Zhenhui Kang*, Jian Liu*, High-throughput glycolytic inhibitor discovery targeting glioblastoma by graphite dots-assisted LDI mass spectrometry, Science Advances, 2022, 8, eabl4923. Jinping Pang, Xueping Hu, Yunxia Wang, Jianing Liao, Xin Chai, Xuwen Wang, Chao Shen, Jiajia Wang, Lulu Zhang, Xinyue Wang, Feng Zhu, Qinjie Weng, Lei Xu, Tingjun Hou, Dan Li*, Discovery of a novel nonsteroidal selective glucocorticoid receptor modulator by virtual screening and bioassays, Acta Pharmacologica Sinica, 2022, 43, 2429–2438. Xin Chai, Huiyong Sun, Wenfang Zhou, Changwei Chen, Luhu Shan, Yuhui Yang, Junzhao He, Jinping Pang, Liu Yang, Xinyue Wang, Sunliang Cui, Yaqin Fu, Xiaohong Xu, Lei Xu, Xiaojun Yao, Dan Li*, Tingjun Hou*, Discovery of N-(4-(Benzyloxy)-phenyl)-sulfonamide Derivatives as novel antagonists of the human androgen receptor targeting the activation function 2, Journal of Medicinal Chemistry, 2022, 65, 2507-2521. Dejun Jiang, Huiyong Sun, Jike Wang, Changyu Hsieh, Yuquan Li, Zhenxing Wu, Dongsheng Cao*, Jian Wu*, Tingjun Hou*, Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning, Briefings in Bioinformatics, 2022, 23, bbab597. Guoli Xiong, Zhijiang Yang, Jiacai Yi, Ningning Wang, Lei Wang, Huimin Zhu, Chengkun Wu, Aiping Lu, Xiang Chen, Shao Liu, Tingjun Hou*, Dongsheng Cao*, DDInter: an online drug-drug interaction database towards improving clinical decision-making and patient safety, Nucleic Acids Research, 2022, 50(D1), D1200-D1207. Mingyang Wang, Huiyong Sun, Jike Wang, Jinping Pang, Xin Chai, Lei Xu, Honglin Li*, Dongsheng Cao*, Tingjun Hou*, Comprehensive assessment of deep generative architectures for de novo drug design, Briefings in Bioinformatics, 2022, 23, bbab544. Jinping Pang, Chao Shen, Wenfang Zhou, Yunxia Wang, Luhu Shan, Xin Chai, Ying Shao, Xueping Hu, Feng Zhu, Danyan Zhu, Li Xiao, Lei Xu, Xiaohong Xu, Dan Li*, Tingjun Hou*, Discovery of novel antagonists targeting the DNA binding domain of androgen receptor by integrated docking-based virtual screening and bioassays, Acta Pharmacologica Sinica, 2022, 43, 229-239. Mingyang Wang, Zhe Wang, Huiyong Sun, Jike Wang, Chao Shen, Gaoqi Weng, Xin Chai, Honglin Li*, Dongsheng Cao*, Tingjun Hou*, Deep learning approaches for de novo drug design: an overview, Current Opinion in Structural Biology, 2022, 72, 135-144. Haiyi Chen, Rui Zhou, Jinping Pang, Yue Guo, Jiawen Chen, Yu Kang*, Mojie Duan*, Tingjun Hou*, Molecular view on the dissociation pathways and transactivation regulation mechanism of nonsteroidal GR ligands, Journal of Chemical Information and Modeling, 2022, 62, 5233-5245. Xueping Hu, Liu Yang, Xin Chai, Yixuan Lei, Md Shah Alam, Lu Liu, Chao Shen, Dejun Jiang, Zhe Wang, Zhiyong Liu, Lei Xu, Kanglin Wan, Tianyu Zhang, Yuelan Yin, Dongsheng Cao*, Dan Li*, Tingjun Hou*, Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening, Acta Pharmacologica Sinica, 2022, 43, 1605–1615. Yu Zhang, Lei Xu, Yao Zhang, Jie Pan, Pu-qing Wang, Sheng Tian, Huan-ting Li, Bowen Gao, Tingjun Hou*, Xuechu Zhen*, Longtai Zheng*, Discovery of novel MIF inhibitors that attenuate microglial inflammatory activation by structures-based virtual screening and in vitro bioassays, Acta Pharmacologica Sinica, 2022, 43, 1508–1520. Liu Yang, Xueping Hu, Xin Chai, Qing Ye, Jinping Pang, Dan Li*, Tingjun Hou*, Opportunities for overcoming tuberculosis: emerging targets and their inhibitors, Drug Discovery Today, 2022, 27, 326-336. Xueping Hu, Jinping Pang, Jintu Zhang, Chao Shen, Xin Chai, Ercheng Wang, Haiyi Chen, Xuwen Wang, Mojie Duan, Weitao Fu, Lei Xu, Yu Kang, Dan Li*, Hongguang Xia*, Tingjun Hou*, Discovery of novel GR ligands towards druggable GR antagonist conformations identified by MD Simulations and Markov state model analysis, Advanced Science, 2022, 9, 2102435. Dejun Jiang, Chang-Yu Hsieh, Zhenxing Wu, Yu Kang, Jike Wang, Ercheng Wang, Ben Liao, Chao Shen, Lei Xu, Jian Wu*, Dongsheng Cao*, Tingjun Hou*, InteractionGraphNet: a novel and efficient deep graph representation learning framework for accurate protein-ligand interaction predictions, Journal of Medicinal Chemistry, 2021, 64, 18209-18232. Ziyi Yang, Li Fu, Aiping Lu, Shao Liu, Tingjun Hou*, Dongsheng Cao*, Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion, Journal of Cheminformatics, 2021, 13, 86. Chao Shen, Xueping Hu, Junbo Gao, Xujun Zhang, Haiyang Zhong, Zhe Wang, Lei Xu, Yu Kang, Dongsheng Cao*, Tingjun Hou*, The impact of cross-docked poses on performance of machine learning classifier for protein-ligand binding pose prediction, Journal of Cheminformatics, 2021, 13, 81. Weitao Fu, Minkui Zhang, Jianing Liao, Qing Tang, Yixuan Lei, Zhou Gong, Luhu Shan, Mojie Duan, Xin Chai, Jinping Pang, Chun Tang, Xuwen Wang, Xiaohong Xu, Dan Li*, Rong Sheng*, Tingjun Hou*, Discovery of a novel androgen receptor antagonist manifesting evidence to disrupt the dimerization of the ligand-binding domain via attenuating the hydrogen-bonding network, Journal of Medicinal Chemistry, 2021, 64, 17221-17238. Qing Ye, Chang-Yu Hsieh, Ziyi Yang, Yu Kang, Jiming Chen, Dongsheng Cao*, Shibo He*, Tingjun Hou*, A unified drug-target interaction prediction framework based on knowledge graph and recommendation system, Nature Communications, 2021, 12, 6775. Gaoqi Weng, Dan Li, Yu Kang*, Tingjun Hou*, Integrative modeling of PROTAC-mediated ternary complexes, Journal of Medicinal Chemistry, 2021, 64, 16271-16281. Jike Wang, Chang-Yu Hsieh, Mingyang Wang, Xiaorui Wang, Zhenxing Wu, Dejun Jiang, Benben Liao, Xujun Zhang, Bo Yang, Qiaojun He, Dongsheng Cao*, Xi Chen*, Tingjun Hou*, Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning, Nature Machine Intelligence, 2021, 3, 914-922. Haiyi Chen, Yu Kang, Mojie Duan*, Tingjun Hou*, Regulation Mechanism for the Binding between the SARS-CoV-2 Spike Protein and Host Angiotensin-Converting Enzyme II, The Journal of Physical Chemistry Letters, 2021, 12, 6252-6261. Weitao Fu, Ercheng Wang, Di Ke, Hao Yang, Lingfeng Chen, Jingjing Shao, Xueping Hu, Lei Xu, Na Liu*, Tingjun Hou*, Discovery of a Novel Fusarium Graminearum Mitogen-activated Protein Kinase (FgGpmk1) Inhibitor for the Treatment of Fusarium Head Blight, Journal of Medicinal Chemistry, 2021, 64, 13841-13852. Huibing Zhang, Linan Chen, Dehua Yang, Chunyou Mao, Qingya Shen, Wenbo Feng, Dandan Shen, Antao Dai, Shanshan Xie, Yan Zhou, Jiao Qin, Jinpeng Sun, Daniel H. Scharf, Tingjun Hou, Tianhua Zhou, Mingwei Wang, Yan Zhang, Structural insights into ligand recognition and activation of the melanocortin-4 receptor, Cell Research, 2021, 31, 1163-1175. Chengkun Wu, Xiaochen Zhang, Zhijiang Yang, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules, Briefings in Bioinformatics, 2021, 22, bbab327. Guoli Xiong, Chao Shen, Ziyi Yang, Dejun Jiang, Shao Liu, Aiping Lu, Xiang Chen, Tingjun Hou*, Dongsheng Cao*, Featurization strategies for protein–ligand interactions and their applications in scoring function development, Wiley Interdisciplinary Reviews: Computational Molecular Science, 2021, e1567. Xiaoyan Xu, Yaqin Sun, Xufeng Cen, Bing Shan, Qingwei Zhao, Tingxue Xie, Zhe Wang, Tingjun Hou, Yu Xue, Mengmeng Zhang, Di Peng, Qiming Sun, Cong Yi, Ayaz Najafov, Hongguang Xia, Metformin activates chaperone-mediated autophagy and improves disease pathologies in an Alzheimer disease mouse model, Protein & Cell, 2021, 12, 769-787. Yanan Li, Chaorong Wang, Tiantian Xu, Peichen Pan, Qing Yu, Lei Xu, Xiufang Xiong, Tingjun Hou, Sunliang Cui, Yi Sun, Discovery of a small molecule inhibitor of cullin neddylation that triggers ER stress to induce autophagy, Acta Pharmaceutica Sinica B, 2021, 11, 3567-3584. Ercheng Wang, Weitao Fu, Dejun Jiang, Huiyong Sun, Junmei Wang, Xujun Zhang, Gaoqi Weng, Hui Liu, Peng Tao, and Tingjun Hou*, VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein–Ligand Binding Free Energy Calculations, Journal of Chemical Information and Modeling, 2021, 61, 2844-2856. Yongchang Xu, Haiyi Chen, Huimin Zhang, Saif Ullah, Tingjun Hou*, Youjun Feng*, The MCR-3 inside linker appears as a facilitator of colistin resistance, Cell Reports, 2021, 35, 109135. Guoli Xiong, Zhenxing Wu, Jiacai Yi, Li Fu, Zhijiang Yang, Changyu Hsieh, Mingzhu Yin, Xiangxiang Zeng, Chengkun Wu, Aiping Lu, Xiang Chen, Tingjun Hou*, Dongsheng Cao*, ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties, Nucleic Acids Research, 2021, 49(W1), W5-W14. Jike Wang, Huiyong Sun, Jiawen Chen, Dejun Jiang, Zhe Wang, Zhenxing Wu, Xi Chen*, Dongsheng Cao*, Tingjun Hou*, DeepChargePredictor: A web server for predicting QM-based atomic charges via state-of-the-art machine-learning algorithms, Bioinformatics, 2021, 37, 4255-4257. Guoli Xiong, Yue Zhao, Lu Liu, Zhongye Ma, Aiping Lu, Yan Cheng, Tingjun Hou*, Dongsheng Cao*, Computational Bioactivity Fingerprint Similarities To Navigate the Discovery of Novel Scaffolds, Journal of Medicinal Chemistry, 2021, 64, 7544-7554. Zhenxing Wu, Dejun Jiang, Jike Wang, Chang-Yu Hsieh*, Dongsheng Cao*, Tingjun Hou*, Mining Toxicity Information from Large Amounts of Toxicity Data, Journal of Medicinal Chemistry, 2021, 64, 6924-6936. Cangsong Shen, Chunyou Mao, Chanjuan Xu, Nan Jin, Huibing Zhang, Dan-Dan Shen, Qingya Shen, Xiaomei Wang, Tingjun Hou, Zhong Chen, Philippe Rondard, Jean-Philippe Pin, Yan Zhang, Jianfeng Liu, Structural basis of GABA(B) receptor-G(i) protein coupling, Nature, 2021, 594, 594-598. Youqian Wu, Chao Zhang, Xiaolan Liu, Zhengfu He, Bing Shan, Qingxin Zeng, Qingwei Zhao, Huaying Zhu, Hongwei Liao, Xufeng Cen, Xiaoyan Xu, Mengmeng Zhang, Tingjun Hou, Zhe Wang, Huanhuan Yan, Shuying Yang, Yaqin Sun, Yanying Chen, Ronghai Wu, Tingxue Xie, Wei Chen, Ayaz Najafov, Songmin Ying, Hongguang Xia, ARIH1 signaling promotes anti-tumor immunity by targeting PD-L1 for proteasomal degradation, Nature Communications, 2021, 12, 2346. Xiaochen Zhang, Chengkun Wu, Zhijiang Yang, Zhenxing Wu, Jiacai Yi, Changyu Hsieh, Tingjun Hou*, Dongsheng Cao*, MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction, Briefings in Bioinformatics, 2021, 22, bbab152. Gaoqi Weng, Chao Shen, Dongsheng Cao, Junbo Gao, Xiaowu Dong, Qiaojun He, Bo Yang, Dan Li*, Jian Wu*, Tingjun Hou*, PROTAC-DB: an online database of PROTACs, Nucleic Acids Research, 2021, 49(D1), D1381-D1387. Hongyan Du, Junbo Gao, Gaoqi Weng, Junjie Ding, Xin Chai, Jinping Pang, Yu Kang, Dan Li, Dongsheng Cao*, Tingjun Hou*, CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors, Nucleic Acids Research, 2021, 49(D1), D1122-D1129. Qing Ye, Xin Chai, Dejun Jiang, Liu Yang, Chao Shen, Xujun Zhang, Dan Li*, Dongsheng Cao*, Tingjun Hou*, Identification of Active Molecules against Mycobacterium Tuberculosis through Machine Learning, Briefings in Bioinformatics, 2021, 22, bbab068. Zhenxing Wu, Dejun Jiang, Chang-Yu Hsieh, Guangyong Chen, Ben Liao, Dongsheng Cao*, Tingjun Hou*, Hyperbolic Relational Graph Convolution Networks Plus: a Simple but Highly Efficient QSAR-modeling Method, Briefings in Bioinformatics, 2021, 22, bbab112. Ziyi Yang, Zhijiang Yang, Yue Zhao, Mingzhu Yin, Aiping Lu, Xiang Chen, Shao Liu, Tingjun Hou*, Dongsheng Cao*, PySmash: Python package and individual executable program for representative substructure generation and application, Briefings in Bioinformatics, 2021, 22, bbab017. Yuan Wang, ZheWang, Jiacheng Liu, Yunwen Wang, Rui Wu, Rong Sheng*, Tingjun Hou*, Discovery of novel HBV capsid assembly modulators by structure-based virtual screening and bioassays, Bioorganic & Medicinal Chemistry, 2021, 36, 116096. Dejun Jiang, Zhenxing Wu, Chang-Yu Hsieh, Guangyong Chen, Ben Liao, Zhe Wang, Chao Shen, Dongsheng Cao*, Jian Wu*, Tingjun Hou*, Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models, Journal of Cheminformatics, 2021, 13, 12. Xujun Zhang, Chao Shen, Xueying Guo, Zhe Wang, Gaoqi Weng, Qing Ye, Gaoang Wang, Qiaojun He, Bo Yang*, Dongsheng Cao*, Tingjun Hou*, ASFP (Artificial Intelligence based Scoring Function Platform): a web server for the development of customized scoring functions, Journal of Cheminformaticse, 2021, 13, 6. Ziyi Yang, Zhijiang Yang, Junhong He, Aiping Lu, Shao Liu, Tingjun Hou*, Dongsheng Cao*, Benchmarking the mechanisms of frequent hitters: limitation of PAINS alerts, Drug Discovery Today, 2021, 26, 1353-1358. Li Fu, Ziyi Yang, Zhijiang Yang, Mingzhu Yin, Aiping Lu, Xiang Chen, Shao Liu, Tingjun Hou*, Dongsheng Cao*, QSAR-assisted-MMPA to expand chemical transformation space for lead optimization, Briefings in Bioinformatics, 2021, 22, bbaa374. Chao Shen, Gaoqi Weng, Xujun Zhang, Elaine Lai-Han Leung, Xiaojun Yao, Jinping Pang, Xin Chai, Dan Li, Ercheng Wang, Dongsheng Cao*, Tingjun Hou*, Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?, Briefings in Bioinformatics, 2021, 22, bbaa410. Zhenxing Wu, Minfeng Zhu, Yu Kang, Elaine Lai-Han Leung, Tailong Lei, Chao Shen, Dejun Jiang, Zhe Wang, Dongsheng Cao*, Tingjun Hou*, Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets, Briefings in Bioinformatics, 2021, 22, bbaa321. Chao Shen, Ye Hu, Zhe Wang, Xujun Zhang, Haiyang Zhong, Gaoang Wang, Xiaojun Yao, Lei Xu, Dongsheng Cao*, Tingjun Hou*, Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions Briefings in Bioinformatics,2021, 22, 497-514. Jingyu Zhu, Kan Li, Li Yu, Yun Chen, Yanfei Cai, Jian Jin*, Tingjun Hou*, Targeting phosphatidylinositol 3‐kinase gamma (PI3Kγ): Discovery and development of its selective inhibitors, Medicinal Research Reviews, 2021, 43, 1599-1621. Ziyi Yang, Jie Dong, Zhijiang Yang, Mingzhu Yin, Hongli Jiang, Aiping Lu, Xiang Chen, Tingjun Hou*, Dongsheng Cao*, ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds, Briefings in Bioinformatics, 2021, 22, bbaa282. Jie Dong, Minfeng Zhu, Yonghuan Yun, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, BioMedR: An R/CRAN Package for Integrated Data Analysis Pipeline in Biomedical Study, Briefings in Bioinformatics, 2021, 22, 474-484. Ziyi Yang, Zhijiang Yang, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, Scopy: an integrated negative design python library for desirable HTS/VS database design, Briefings in Bioinformatics, 2021, 22, bbaa194. Chao Shen, Ye Hu, Zhe Wang, Xujun Zhang, Jinping Pang, Gaoang Wang, Haiyang Zhong, Lei Xu, Dongsheng Cao*, Tingjun Hou*, Beware of the generic machine learning-based scoring functions in structure-based virtual screening, Briefings in Bioinformatics, 2021, 22, bbaa070. Guoli Xiong, Wenling Ye, Chao Shen, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, Improving Structure-Based Virtual Screening Performance via Learning from Scoring Function Components, Briefings in Bioinformatics, 2021, 22, bbaa094. Jike Wang, Dongsheng Cao, Cunchen Tang, Lei Xu, Qiaojun He, Bo Yang, Xi Chen, Huiyong Sun, Tingjun Hou, DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges, Briefings in Bioinformatics, 2021, 22, bbaa183. Suqing Yang, Qing Ye, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, Current Advances in Ligand-based Target Prediction, WIRES Computational Molecular Science, 2020, e1504. Zhiguo Wang*, Guo Li, Zhou Tian, Xiaoqin Lou, Yining Huang, Lihui Wang, Jianfeng Li*, Tingjun Hou*, and Junping Liu*, Insight Derived from Molecular Dynamics Simulation into the Selectivity Mechanism Targeting c-MYC G-Quadruplex, Journal of Physical Chemistry B, 2020, 124, 9773-9784. Jike Wang, Dongsheng Cao, Cunchen Tang, Xi Chen*, Huiyong Sun*, Tingjun Hou*, Fast and accurate prediction of partial charges using circular-atom-descriptor-based machine learning, Bioinformatics, 2020, 36, 4721-4728. Xueping Hu, Xin Chai, Xuwen Wang, Mojie Duan, Jinping Pang, Weitao Fu, Dan Li*, Tingjun Hou*, Advances in the computational development of androgen receptor antagonists, Drug Discovery Today, 2020, 25, 1453-146. Wenling Ye, Chao Shen, Guoli Xiong, Junjie Ding, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring, Journal of Chemical Information and Modeling, 2020, 60, 4216-4230. Gaoqi Weng, Junbo Gao, Zhe Wang, Ercheng Wang, Xueping Hu, Xiaojun Yao, Dongsheng Cao*, Tingjun Hou*, Comprehensive Evaluation of Fourteen Docking Programs on Protein-Peptide Complexes, Journal of Chemical Theory and Computation, 2020, 16, 3959-3969. Yangshun Tang, Bo Feng, Yi Wang, Huiyong Sun, Yi You, Jie Yu, Bing Chen, Cengli Xu, Yeping Ruan, Sunliang Cui, Gang Hu, Tingjun Hou*, Zhong Chen*, Structure‐based discovery of caspase‐1 inhibitor with therapeutic potential for febrile seizures and later enhanced epileptogenic susceptibility, British Journal of Pharmacology, 2020, 17, 3519-3534. Ercheng Wang, Hui Liu, Junmei Wang, Gaoqi Weng, Huiyong Sun, Zhe Wang, Yu Kang, Tingjun Hou*, Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein-Ligand Binding Affinities, Journal of Chemical Information and Modeling, 2020, 60, 5353-5365. Ziyi Yang, Jie Dong, Zhijiang Yang, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, Structural Analysis and Identification of False Positive Hits in Luciferase-Based Assays, Journal of Chemical Information and Modeling, 2020, 60, 2031-2042. Qing Yu, Zhiguo Hu, Yanwen Shen, Yihang Jiang, Peichen Pan, Tingjun Hou, Zhenqiang Pan, Jing Huang, Yi Sun, Gossypol inhibits cullin neddylation by targeting SAG-CUL5 and RBX1-CUL1 complexes, Neoplasia, 2020, 22, 179-191. Li Fu, Lu Liu, Zhijiang Yang, Pan Li, Junjie Ding, Yonghuan Yun, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, Systematic Modeling of log D7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis, Journal of Chemical Information and Modeling, 2020, 60, 63-76. Dejun Jiang, Tailong Lei, Zhe Wang, Chao Shen, Dongsheng Cao*, Tingjun Hou*, ADMET Evaluation in Drug Discovery. 20. Prediction of Breast Cancer Resistance Protein Inhibition through Machine Learning, Journal of Cheminformatics, 2020, 12, 16. Qin Tang, Weitao Fu, Minkui Zhang, Ercheng Wang, Lvhu Shan, Xin Chai, Jinping Pang, Xuwen Wang, Xiaohong Xu, Lei Xu, Dan Li*, Rong Sheng*, Tingjun Hou*, Novel androgen receptor antagonist identified by structure-based virtual screening, structural optimization, and biological evaluation, European Journal of Medicinal Chemistry, 2020, 192, 112156. Ziyi Yang, Junhong He, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, Frequent hitters: nuisance artifacts in high-throughput screening, Drug Discovery Today, 2020, 25, 657-667. Ziyi Yang, Junhong He, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, The Application of Negative Design to Design More Desirable Virtual Screening Library, Journal of Medicinal Chemistry, 2020, 63, 4411–4429. Zhe Wang, Xuwen Wang, Yu Kang, HaiYang Zhong, Chao Shen, Xiaojun Yao, Dongsheng Cao*, Tingjun Hou*, Binding Affinity and Dissociation Pathway Predictions for a Series of USP7 Inhibitors with Pyrimidinone Scaffold by Multiple Computational Methods, Physical Chemistry Chemical Physics, 2020, 22, 5487-5499. Zhe Wang, Huiyong Sun, Chao Shen, Xueping Hu, Junbo Gao, Dan Li, Dongsheng Cao*, Tingjun Hou*, Combined Strategies in Structure-based Virtual Screening, Physical Chemistry Chemical Physics, 2020, 22, 3149-3159. Chao Shen, Junjie Ding, Zhe Wang, Dongsheng Cao, Xiaoqin Ding, Tingjun Hou*, From machine learning to deep learning: advances in scoring functions for computational docking, WIRES Computational Molecular Science, 2020, 10, e1429. Chao Shen, Zhe Wang, Xiaojun Yao, Youyong Li, Tailong Lei, Ercheng Wang, Lei Xu, Feng Zhu, Dan Li, Tingjun Hou*, Comprehensive assessment of nine docking programs on Type II Kinase Inhibitors: prediction accuracy of sampling power, scoring power and screening power, Briefings in Bioinformatics, 2020, 21, 282-297.