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
- 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
- Snapshotting the transient conformations and tracing the multiple pathways of single peptide folding using a solid-state nanopore被引量：60收藏
- 作者：Liu, Shao-Chuang Ying, Yi-Lun Li, Wei-Hua Wan, Yong-Jing Long, Yi-Tao
- 机构：Nanjing Univ;East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：CHEMICAL SCIENCE 2021
- 关键词：Peptides - ProtEIn folding - Markov processes - Nanopores
- 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
- 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
- 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
- Binding Difference of Fipronil with GABAARs in Fruitfly and Zebrafish: Insights from Homology Modeling, Docking, and Molecular Dynamics Simulation Studies被引量：44收藏
- 作者：Zheng, Nan Cheng, Jiagao Zhang, Wei Li, Weihua Shao, Xusheng Xu, Zhiping Xu, Xiaoyong Li, Zhong
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Shanghai Collaborat Innovat Ctr Biomfg
- 来源：JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY 2014
- 关键词：fipronil GABA(A) receptors homology modeling docking molecular dynamics simulation
- 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 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
- 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
- EDC-Predictor: A Novel Strategy for Prediction of Endocrine- Disrupting Chemicals by Integrating Pharmacological and Toxicological Profiles被引量：39收藏
- 作者：Yu, Zhuohang Wu, Zengrui Zhou, Moran Cao, Kangjia Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：ENVIRONMENTAL SCIENCE & TECHNOLOGY 2023
- 关键词：endocrine-disrupting chemicals network-based inference pharmacological profiles toxicological profiles computational prediction
- wSDTNBI: a novel network-based inference method for virtual screening被引量：36收藏
- 作者：Wu, Zengrui Ma, Hui Liu, Zehui Zheng, Lulu Yu, Zhuohang Cao, Shuying Fang, Wenqing Wu, Lili Li, Weihua Liu, Guixia Huang, Jin Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：CHEMICAL SCIENCE 2022
- 关键词：Carboxylic acids - Crystal structure - Tensors
- NetInfer: A Web Server for Prediction of Targets and Therapeutic and Adverse Effects via Network-Based Inference Methods被引量：36收藏
- 作者：Wu, Zengrui Peng, Yayuan Yu, Zhuohang Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2020
- 关键词：Codes (symbols) - Web services - ProtEIns
- In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods被引量：31收藏
- 作者：Cheng, Feixiong Shen, Jie Yu, Yue Li, Weihua Liu, Guixia Lee, Philip W. Tang, Yun
- 机构： Department of Pharmaceutical Sciences; Graduate School of Agriculture
- 来源：Chemosphere 2011
- 关键词：Support vector machines - Accident prevention - Industrial chemicals - Pattern recognition - Radial basis function networks - Organic chemicals - Decision trees - Nearest nEIghbor search
- ACP-MLC: A two-level prediction engine for identification of anticancer peptides and multi-label classification of thEIr functional types被引量：31收藏
- 作者：Deng, Hua Ding, Meng Wang, Yimeng Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：COMPUTERS IN BIOLOGY AND MEDICINE 2023
- 关键词：Anticancer peptides Machine learning Multi -label learning Sequence analysis Feature selection
- Computational Insights into the Different Resistance Mechanism of Imidacloprid versus Dinotefuran in Bemisia tabaci被引量：27收藏
- 作者：Meng, Xiaoqing Zhu, Chengchun Feng, Yue Li, Weihua Shao, Xusheng Xu, Zhiping Cheng, Jiagao Li, Zhong
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Shanghai Collaborat Innovat Ctr Biomfg Technol
- 来源：JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY 2016
- 关键词：neonicotinoids insecticides resistance cytochrome P450 molecular dynamics simulation B. tabaci
- Drug Repurposing for Newly Emerged Diseases via Network-based Inference on a Gene-disease-drug Network被引量：27收藏
- 作者：Qin, Li Wang, Jiye Wu, Zengrui Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：MOLECULAR INFORMATICS 2022
- 关键词：Drug repurposing Disease-drug associations Network-based inference
