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
- admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties被引量：915收藏
- 作者：Yang, Hongbin Lou, Chaofeng Sun, Lixia Li, Jie Cai, Yingchun Wang, Zhuang Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：BIOINFORMATICS 2019
- 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
- ADMET-score - a comprehensive scoring function for evaluation of chemical drug-likeness被引量：436收藏
- 作者：Guan, Longfei Yang, Hongbin Cai, Yingchun Sun, Lixia Di, Peiwen Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：MEDCHEMCOMM 2019
- SoNar, a Highly Responsive NAD+/NADH Sensor, Allows High-Throughput Metabolic Screening of Anti-tumor Agents被引量：321收藏
- 作者：Zhao, Yuzheng Hu, Qingxun Cheng, Feixiong Su, Ni Wang, Aoxue Zou, Yejun Hu, Hanyang Chen, Xianjun Zhou, Hai-Meng Huang, Xinzhi Yang, Kai Zhu, Qian Wang, Xue Yi, Jing Zhu, Linyong Qian, Xuhong Chen, Lixin Tang, Yun Loscalzo, Joseph Yang, Yi
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;E China Univ Sci & Technol;E China Univ Sci & Technol;Tsinghua Univ
- 来源：CELL METABOLISM 2015
- 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 ADMET Prediction : Recent Advances, Current Challenges and Future Trends被引量：201收藏
- 作者：Cheng, Feixiong Li, Weihua Liu, Guixia Tang, Yun
- 机构：E China Univ Sci & Technol
- 来源：CURRENT TOPICS IN MEDICINAL CHEMISTRY 2013
- 关键词：ADMET drug discovery hazard risk assessment systems toxicology QSAR data-integration combined classifier substructure pattern recognition
- Role of acetylation and extracellular location of heat shock protein 90α in tumor cell invasion被引量：199收藏
- 作者：Yang, Yonghua Rao, Rehka Shen, Jie Tang, Yun Fiskus, Warren Nechtman, John Atadja, Peter Bhalla, Kapil
- 机构：Med Coll Georgia;E China Univ Sci & Technol;Novartis Inst Biomed Res Inc
- 来源：CANCER RESEARCH 2008
- 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
- In Silico Prediction of Chemical Toxicity for Drug design Using Machine Learning Methods and Structural Alerts被引量：168收藏
- 作者：Yang, Hongbin Sun, Lixia Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：FRONTIERS IN CHEMISTRY 2018
- 关键词：drug safety chemical toxicity drug design machine learning structural alerts
- CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity被引量：165收藏
- 作者：Mansouri, Kamel Kleinstreuer, Nicole Abdelaziz, Ahmed M. Alberga, Domenico Alves, Vinicius M. Andersson, Patrik L. Andrade, Carolina H. Bai, Fang Balabin, Ilya Ballabio, Davide Benfenati, Emilio Bhhatarai, Barun Boyer, Scott Chen, Jingwen Consonni, Viviana Farag, Sherif Fourches, Denis Garcia-Sosa, Alfonso T. Gramatica, Paola Grisoni, Francesca Grulke, Chris M. Hong, Huixiao Horvath, Dragos Hu, Xin Huang, Ruili Jeliazkova, Nina Li, Jiazhong Li, Xuehua Liu, Huanxiang Manganelli, Serena Mangiatordi, Giuseppe F. Maran, Uko Marcou, Gilles Martin, Todd Muratov, Eugene Dac-Trung Nguyen Nicolotti, Orazio Nikolov, Nikolai G. Norinder, Ulf Papa, Ester Petitjean, Michel Piir, Geven Pogodin, Pavel Poroikov, Vladimir Qiao, Xianliang Richard, Ann M. Roncaglioni, Alessandra Ruiz, Patricia Rupakheti, Chetan Sakkiah, Sugunadevi Sangion, Alessandro Schramm, Karl-Werner Selvaraj, Chandrabose Shah, Imran Sild, Sulev Sun, Lixia Taboureau, Olivier Tang, Yun Tetko, Igor, V Todeschini, Roberto Tong, Weida Trisciuzzi, Daniela Tropsha, Alexander Van Den Driessche, George Varnek, Alexandre Wang, Zhongyu Wedebye, Eva B. Williams, Antony J. Xie, Hongbin Zakharov, Alexey, V Zheng, Ziye Judson, Richard S.
- 机构：US EPA;ScitoVation LLC;Integrated Lab Syst Inc;Natl Inst Environm Hlth Sci;Tech Univ Munich
- 来源：ENVIRONMENTAL HEALTH PERSPECTIVES 2020
- 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
- CATMoS: Collaborative Acute Toxicity Modeling Suite被引量：138收藏
- 作者：Mansouri, Kamel Karmaus, Agnes L. Fitzpatrick, Jeremy Patlewicz, Grace Pradeep, Prachi Alberga, Domenico Alepee, Nathalie Allen, Timothy E. H. Allen, Dave Alves, Vinicius M. Andrade, Carolina H. Auernhammer, Tyler R. Ballabio, Davide Bell, Shannon Benfenati, Emilio Bhattacharya, Sudin Bastos, Joyce, V Boyd, Stephen Brown, J. B. Capuzzi, Stephen J. Chushak, Yaroslav Ciallella, Heather Clark, Alex M. Consonni, Viviana Daga, Pankaj R. Ekins, Sean Farag, Sherif Fedorov, Maxim Fourches, Denis Gadaleta, Domenico Gao, Feng Gearhart, Jeffery M. Goh, Garett Goodman, Jonathan M. Grisoni, Francesca Grulke, Christopher M. Hartung, Thomas Hirn, Matthew Karpov, Pavel Korotcov, Alexandru Lavado, Giovanna J. Lawless, Michael Li, Xinhao Luechtefeld, Thomas Lunghini, Filippo Mangiatordi, Giuseppe F. Marcou, Gilles Marsh, Dan Martin, Todd Mauri, Andrea Muratov, Eugene N. Myatt, Glenn J. Dac-Trung Nguyen Nicolotti, Orazio Note, Reine Pande, Paritosh Parks, Amanda K. Peryea, Tyler Polash, Ahsan H. Rallo, Robert Roncaglioni, Alessandra Rowlands, Craig Ruiz, Patricia Russo, Daniel P. Sayed, Ahmed Sayre, Risa Sheils, Timothy Siegel, Charles Silva, Arthur C. Simeonov, Anton Sosnin, Sergey Southall, Noel Strickland, Judy Tang, Yun Teppen, Brian Tetko, Igor, V Thomas, Dennis Tkachenko, Valery Todeschini, Roberto Toma, Cosimo Tripodi, Ignacio Trisciuzzi, Daniela Tropsha, Alexander Varnek, Alexandre Vukovic, Kristijan Wang, Zhongyu Wang, Liguo Waters, Katrina M. Wedlake, Andrew J. Wijeyesakere, Sanjeeva J. Wilson, Dan Xiao, Zijun Yang, Hongbin Zahoranszky-Kohalmi, Gergely Zakharov, Alexey, V Zhang, Fagen F. Zhang, Zhen Zhao, Tongan Zhu, Hao Zorn, Kimberley M. Casey, Warren Kleinstreuer, Nicole C.
- 机构：Integrated Lab Syst LLC;ScitoVation;US EPA;US EPA;Univ Bari Aldo Moro
- 来源：ENVIRONMENTAL HEALTH PERSPECTIVES 2021
- In Silico Prediction of Blood-Brain Barrier Permeability of Compounds by Machine Learning and Resampling Methods被引量：136收藏
- 作者：Wang, Zhuang Yang, Hongbin Wu, Zengrui Wang, Tianduanyi Li, Weihua Tang, Yun Liu, Guixia
- 机构：East China Univ Sci & Technol
- 来源：CHEMMEDCHEM 2018
- 关键词：blood-brain barrier imbalanced data machine learning QSAR models resampling methods
- Association between cigarette smoking and Parkinson's disease: A meta-analysis被引量：134收藏
- 作者：Li, Xiao Li, Weihua Liu, Guixia Shen, Xu Tang, Yun
- 机构：E China Univ Sci & Technol;Chinese Acad Sci
- 来源：ARCHIVES OF GERONTOLOGY AND GERIATRICS 2015
- 关键词：Cigarette smoking Parkinson's disease Meta-analysis Pack-year
- Network-Based Methods for Prediction of Drug-Target Interactions被引量：127收藏
- 作者：Wu, Zengrui Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：FRONTIERS IN PHARMACOLOGY 2018
- 关键词：drug-target interaction network-based method target prediction systems pharmacology systems toxicology drug repurposing
- admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties被引量：122收藏
- 作者：Gu, Yaxin Yu, Zhuohang Wang, Yimeng Chen, Long Lou, Chaofeng Yang, Chen Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：NUCLEIC ACIDS RESEARCH 2024
- SDTNBI: an integrated network and chemoinformatics tool for systematic prediction of drug-target interactions and drug repositioning被引量：110收藏
- 作者：Wu, Zengrui Cheng, Feixiong Li, Jie Li, Weihua Liu, Guixia Tang, Yun
- 机构：Dana Farber Canc Inst;Northeastern Univ;Sichuan Univ;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：BRIEFINGS IN BIOINFORMATICS 2017
- 关键词：drug-target interaction drug repositioning network-based inference chemoinformatics failed drug chemical substructure
- 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
- Prediction of chemical-protein interactions: multitarget-QSAR versus computational chemogenomic methods被引量：94收藏
- 作者：Cheng, Feixiong Zhou, Yadi Li, Jie Li, Weihua Liu, Guixia Tang, Yun
- 机构：E China Univ Sci & Technol
- 来源：MOLECULAR BIOSYSTEMS 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
- design, synthesis and biological evaluation of organophosphorous-homodimers as dual binding site acetylcholinesterase inhibitors被引量：85收藏
- 作者：Xie, Ruliang Zhao, Qianfei Zhang, Tao Fang, Jing Mei, Xiangdong Ning, Jun Tang, Yun
- 机构：Chinese Acad Agr Sci;E China Univ Sci & Technol
- 来源：BIOORGANIC & MEDICINAL CHEMISTRY 2013
- 关键词：Acetylcholinesterase Dual binding site Organophosphorous-homodimers Molecular docking Insecticidal activity
- 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
- Prediction of Chemical-Protein Interactions Network with Weighted Network-Based Inference Method被引量：83收藏
- 作者：Cheng, Feixiong Zhou, Yadi Li, Weihua Liu, Guixia Tang, Yun
- 机构：E China Univ Sci & Technol
- 来源：PLOS ONE 2012
- Bis-(-)-nor-meptazinols as novel nanomolar cholinesterase inhibitors with high inhibitory potency on amyloid-β aggregation被引量：82收藏
- 作者：Xie, Qiong Wang, Hao Xia, Zheng Lu, Meiyan Zhang, Weiwei Wang, Xinghai Fu, Wei Tang, Yun Sheng, Wei Li, Wei Zhou, Wei Zhu, Xu Qiu, Zhuibai Chen, Hongzhuan
- 机构：Fudan Univ;Jiao Tong Univ;E China Univ Sci & Technol
- 来源：JOURNAL OF MEDICINAL CHEMISTRY 2008
- Exploring coumarin egress channels in human cytochrome P450 2A6 by random acceleration and steered molecular dynamics simulations被引量：79收藏
- 作者：Li, Weihua Shen, Jie Liu, Guixia Tang, Yun Hoshino, Tyuji
- 机构：E China Univ Sci & Technol;Chiba Univ
- 来源：PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS 2011
- 关键词：P450 2A6 coumarin egress channel molecular dynamics channel selectivity
