成果/Result
- admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties被引量：1485收藏
- 作者：Cheng, Feixiong Li, Weihua Zhou, Yadi Shen, Jie Wu, Zengrui Liu, Guixia Lee, Philip W. Tang, Yun
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2012
- 关键词：Industrial chemicals - Classification (of information) - Regression analysis - Consumer products - Indicators (chemical) - Additives - Chemical contamination - Database systems
- Prediction of Drug-Target Interactions and Drug Repositioning via Network-Based Inference被引量：626收藏
- 作者：Cheng, Feixiong Liu, Chuang Jiang, Jing Lu, Weiqiang Li, Weihua Liu, Guixia Zhou, Weixing Huang, Jin Tang, Yun
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：PLOS COMPUTATIONAL BIOLOGY 2012
- 关键词：Cell culture - Complex networks - Computation theory - Drug interactions - Tensors
- FRET-Based Mito-Specific Fluorescent Probe for Ratiometric detection and Imaging of Endogenous Peroxynitrite: Dyad of Cy3 and Cy5被引量：316收藏
- 作者：Jia, Xiaotong Chen, Qiangqiang Yang, Yingfang Tang, Yao Wang, Rui Xu, Yufang Zhu, Weiping Qian, Xuhong
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2016
- 关键词：Fluorescence spectroscopy - Probes
- Mitochondrial copper depletion suppresses triple-negative breast cancer in mice被引量：304收藏
- 作者：Cui, Liyang Gouw, Arvin M. LaGory, Edward L. Guo, Shenghao Attarwala, Nabeel Tang, Yao Qi, Ji Chen, Yun-Sheng Gao, Zhou Casey, Kerriann M. Bazhin, Arkadiy A. Chen, Min Hu, Leeann Xie, Jinghang Fang, Mingxi Zhang, Cissy Zhu, Qihua Wang, Zhiyuan Giaccia, Amato J. Gambhir, Sanjiv Sam Zhu, Weiping Felsher, Dean W. Pegram, Mark D. Goun, Elena A. Le, Anne Rao, Jianghong
- 机构：Stanford Univ;Stanford Univ;Stanford Univ;Stanford Univ;Johns Hopkins Univ
- 来源：NATURE BIOTECHNOLOGY 2021
- 关键词：Mammals - Mitochondria - Phosphorylation - Cancer cells - Diseases - Pathology - Metabolism - Cell death - Chelation
- Estimation of ADME Properties with Substructure Pattern Recognition被引量：269收藏
- 作者：Shen, Jie Cheng, Feixiong Xu, You Li, Weihua Tang, Yun
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2010
- 关键词：Support vector machines - Chemical analysis
- In silico Prediction of Chemical Ames Mutagenicity被引量：168收藏
- 作者：Xu, Congying Cheng, Feixiong Chen, Lei Du, Zheng Li, Weihua Liu, Guixia Lee, Philip W. Tang, Yun
- 机构：E China Univ Sci & Technol;Chinese Acad Sci
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2012
- 关键词：decision trees - Forecasting - Neural networks - Nearest nEIghbor search
- Network-Based Methods and ThEIr Applications in Drug Discovery被引量：166收藏
- 作者：Yu, Zhuohang Wu, Zengrui Wang, Ze Wang, Yimeng Zhou, Moran Li, Weihua Liu, Guixia Tang, Yun
- 机构： Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism
- 来源：Journal of Chemical Information and Modeling 2024
- Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers被引量：164收藏
- 作者：Cheng, Feixiong Yu, Yue Shen, Jie Yang, Lei Li, Weihua Liu, Guixia Lee, Philip W. Tang, Yun
- 机构：E China Univ Sci & Technol;Kyoto Univ;E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2011
- 关键词：decision trees - Data mining - Nearest nEIghbor search - Classification (of information) - Drug interactions - Backpropagation - Forecasting
- In Silico Prediction of Chemical Acute Oral Toxicity Using MultiClassification Methods被引量：147收藏
- 作者：Li, Xiao Chen, Lei Cheng, Feixiong Wu, Zengrui Bian, Hanping Xu, Congying Li, Weihua Liu, Guixia Shen, Xu Tang, Yun
- 机构：E China Univ Sci & Technol;Chinese Acad Sci
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2014
- 关键词：Risk assessment - Binary trees - decision trees - Nearest nEIghbor search - Environmental Protection Agency - Barium compounds - Support vector machines
- Adverse Drug Events: Database Construction and in Silico Prediction被引量：105收藏
- 作者：Cheng, Feixiong Li, Weihua Wang, Xichuan Zhou, Yadi Wu, Zengrui Shen, Jie Tang, Yun
- 机构：E China Univ Sci & Technol;Shanghai MCC Hosp
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2013
- 关键词：Data mining - Drug dosage - Data integration - Drug interactions - Forecasting
- Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening被引量：96收藏
- 作者：Hu, Guoping Kuang, Guanglin Xiao, Wen Li, Weihua Liu, Guixia Tang, Yun
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2012
- In Silico Assessment of Chemical Biodegradability被引量：87收藏
- 作者：Cheng, Feixiong Ikenaga, Yutaka Zhou, Yadi Yu, Yue Li, Weihua Shen, Jie Du, Zheng Chen, Lei Xu, Congying Liu, Guixia Lee, Philip W. Tang, Yun
- 机构：E China Univ Sci & Technol;Kyoto Univ;Natl Inst Technol & Evaluat NITE
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2012
- 关键词：Biodegradation - Nearest nEIghbor search - Organic chemicals - decision trees - Indicators (chemical) - International trade
- Prediction of Polypharmacological Profiles of Drugs by the Integration of Chemical, Side Effect, and Therapeutic Space被引量：83收藏
- 作者：Cheng, Feixiong Li, Weihua Wu, Zengrui Wang, Xichuan Zhang, Chen Li, Jie Liu, Guixia Tang, Yun
- 机构：E China Univ Sci & Technol;Shanghai MCC Hosp
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2013
- 关键词：ProtEIns - Tensors - Association reactions - Drug interactions
- In silico Prediction of Drug Induced Liver Toxicity Using Substructure Pattern Recognition Method被引量：79收藏
- 作者：Zhang, Chen Cheng, Feixiong Li, Weihua Liu, Guixia Lee, Philip W. Tang, Yun
- 机构：E China Univ Sci & Technol;Vanderbilt Univ
- 来源：MOLECULAR INFORMATICS 2016
- 关键词：Drug-induced liver injury machine learning substructure pattern recognition structural alerts
- ADMETopt: A Web Server for ADMET Optimization in Drug design via Scaffold Hopping被引量：72收藏
- 作者：Yang, Hongbin Sun, Lixia Wang, Zhuang Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2018
- 关键词：Physicochemical properties - Scaffolds - Web services
- Dual-responsive nanohybrid based on degradable silica-coated gold nanorods for triple-combination therapy for breast cancer被引量：68收藏
- 作者：Cheng, Di Ji, Yuejia Wang, Bin Wang, Yuyu Tang, Yao Fu, Yun Xu, Yufang Qian, Xuhong Zhu, Weiping
- 机构：East China Univ Sci & Technol
- 来源：ACTA BIOMATERIALIA 2021
- 关键词：degradable organosilica Gold nanorod Multi-modal therapy Tumor ablation
- Quantitative and Systems Pharmacology. 1. In Silico Prediction of Drug-Target Interactions of Natural Products Enables New Targeted Cancer Therapy被引量：64收藏
- 作者：Fang, Jiansong Wu, Zengrui Cai, Chuipu Wang, Qi Tang, Yun Cheng, Feixiong
- 机构：Guangzhou Univ Chinese Med;East China Univ Sci & Technol;Harvard Med Sch;Northeastern Univ
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2017
- 关键词：Oncology - Scaffolds - Flavonoids - Drug interactions - Diseases - ProtEIns
- Computational investigation of interactions between human H2 receptor and its agonists被引量：57收藏
- 作者：Sun, Xianqiang Li, Yaozong Li, Weihua Xu, Zhejun Tang, Yun
- 机构： Department of Pharmaceutical Sciences
- 来源：Journal of Molecular Graphics and Modelling 2011
- 关键词：Computational chemistry - Molecular modeling - Molecular dynamics - Diagnosis - Search engines - Pharmacodynamics
- Insights into Molecular Basis of Cytochrome P450 Inhibitory Promiscuity of Compounds被引量：54收藏
- 作者：Cheng, Feixiong Yu, Yue Zhou, Yadi Shen, Zhonghua Xiao, Wen Liu, Guixia Li, Weihua Lee, Philip W. Tang, Yun
- 机构：E China Univ Sci & Technol;Kyoto Univ
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2011
- 关键词：Drug interactions - Economic and social effects
- In silico prediction of blood-brain partitioning using a chemometric method called genetic algorithm based variable selection被引量：52收藏
- 作者：Shen, Jie Du, Yiping Zhao, Yaxue Liu, Guixia Tang, Yun
- 机构： School of Pharmacy; Analysis and Research Center
- 来源：QSAR and Combinatorial Science 2008
- 关键词：Blood - Digital libraries
- admetSAR 3.0-derived chemical navigability rules from DrugBank-approved drugs, applied to a commercially available 2 million compound library for early drug discovery被引量：50收藏
- 作者：Encinar, José Antonio Yang, Chen Fernández-Ginés, Raquel Tang, Yun Cuadrado, Antonio
- 机构： Institute for Research in Biotechnology and Health ; Shanghai Key Laboratory of New Drug Design; Department of Biochemistry
- 来源：Research Square 2026
- 关键词：Digital libraries - Docking - Drug delivery - Drug discovery - Drug interactions
- Accuracy Assessment of ProtEIn-Based Docking Programs against RNA Targets被引量：50收藏
- 作者：Li, Yaozong Shen, Jie Sun, Xiangiang Li, Weihua Liu, Guixia Tang, Yun
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2010
- 关键词：Gold - Binding energy - ProtEIns
- MedChatZH: A tuning LLM for traditional Chinese medicine consultations被引量：50收藏
- 作者：Tan, Yang Zhang, Zhixing Li, Mingchen Pan, Fei Duan, Hao Huang, Zijie Deng, Hua Yu, Zhuohang Yang, Chen Shen, Guoyang Qi, Peng Yue, Chengyuan Liu, Yuxian Hong, Liang Yu, Huiqun Fan, Guisheng Tang, Yun
- 机构： Department of Computer Science and Technology; Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism; Shanghai Artificial Intelligence Laboratory; Chongqing Artificial Intelligence Research Institute of Shanghai Jiao Tong University; The University of Sydney
- 来源：Computers in Biology and Medicine 2024
- 关键词：Computational linguistics - Medicine - Speech processing
- Computational Insights into the Mechanism of Ligand Unbinding and Selectivity of Estrogen Receptors被引量：47收藏
- 作者：Shen, Jie Li, Weihua Liu, Guixia Tang, Yun Jiang, Hualiang
- 机构：E China Univ Sci & Technol;Chinese Acad Sci
- 来源：JOURNAL OF PHYSICAL CHEMISTRY B 2009
- 关键词：Molecular dynamics
- Predicting Meridian in Chinese traditional medicine using machine learning approaches被引量：46收藏
- 作者：Wang, Yinyin Jafari, Mohieddin Tang, Yun Tang, Jing
- 机构：Univ Helsinki;East China Univ Sci & Technol;Univ Helsinki
- 来源：PLOS COMPUTATIONAL BIOLOGY 2019
- 关键词：Machine components - Medicine - Plants (botany)
- Manganese-mefenamic acid complexes exhibit high lipoxygenase inhibitory activity被引量：45收藏
- 作者：Feng, Jie Du, Xin Liu, Hui Sui, Xin Zhang, Chen Tang, Yun Zhang, Jingyan
- 机构：E China Univ Sci & Technol
- 来源：DALTON TRANSACTIONS 2014
- 关键词：Metal complexes - Metals - Oxidants - Synthesis (chemical) - Metal ions - Manganese compounds - Enzyme activity
- In silico prediction of chemical toxicity on avian species using chemical category approaches被引量：41收藏
- 作者：Zhang, Chen Cheng, Feixiong Sun, Lu Zhuang, Shulin Li, Weihua Liu, Guixia Lee, Philip W. Tang, Yun
- 机构：E China Univ Sci & Technol;Zhejiang Univ
- 来源：CHEMOSPHERE 2015
- 关键词：Avian toxicity In silico prediction Chemical category approach Support vector machine Information gain
- Cation sitting in aromatic cages: Ab initio computational studies on tetramethylammonium-(benzene)n (n=3-4) complexes被引量：41收藏
- 作者：Cheng, Jiagao Gong, Zhen Zhu, Weiliang Tang, Yun Li, Weihua Li, Zhong Jiang, Hualiang
- 机构： School of Science; Drug Discovery and Design Center; School of Pharmacy
- 来源：Journal of Physical Organic Chemistry 2007
- 关键词：Binding energy - Bond strength (chemical) - Positive ions - Quantum chemistry
- In silico prediction of serious eye irritation or corrosion potential of chemicals被引量：40收藏
- 作者：Wang, Qin Li, Xiao Yang, Hongbin Cai, Yingchun Wang, Yinyin Wang, Zhuang Li, Weihua Tang, Yun Liu, Guixia
- 机构：East China Univ Sci & Technol
- 来源：RSC ADVANCES 2017
- 关键词：Health hazards - Chemical hazards - Synthetic aperture radar - Forecasting - Learning systems
- Insights into ligand selectivity in estrogen receptor isoforms: Molecular dynamics simulations and binding free energy calculations被引量：40收藏
- 作者：Zeng, Juan Li, Weihua Zhao, Yaxue Liu, Guixia Tang, Yun Jiang, Hualiang
- 机构：E China Univ Sci & Technol;Chinese Acad Sci
- 来源：JOURNAL OF PHYSICAL CHEMISTRY B 2008
- 关键词：Binding energy - Electrostatics - Free energy - Transcription factors
