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
- 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
- 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
- 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
- ASD: a comprehensive database of allosteric proteins and modulators被引量：145收藏
- 作者：Huang, Zhimin Zhu, Liang Cao, Yan Wu, Geng Liu, Xinyi Chen, Yingyi Wang, Qi Shi, Ting Zhao, Yaxue Wang, Yuefei Li, Weihua Li, Yixue Chen, Haifeng Chen, Guoqiang Zhang, Jian
- 机构：Shanghai Jiao Tong Univ;Shanghai Jiao Tong Univ;Punan Hosp;Shanghai Jiao Tong Univ;E China Univ Sci & Technol
- 来源：NUCLEIC ACIDS RESEARCH 2011
- 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
- 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
- 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
- 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
- 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
- In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods被引量：77收藏
- 作者：Cheng, Feixiong Shen, Jie Yu, Yue Li, Weihua Liu, Guixia Lee, Philip W. Tang, Yun
- 机构：E China Univ Sci & Technol;Kyoto Univ
- 来源：CHEMOSPHERE 2011
- 关键词：Tetrahymena pyriformis toxicity Quantitative structure-toxicity relationship Substructure pattern recognition Support vector machine Machine learning Information gain
- Network-based identification of microRNAs as potential pharmacogenomic biomarkers for anticancer drugs被引量：74收藏
- 作者：Li, Jie Lei, Kecheng Wu, Zengrui Li, Weihua Liu, Guixia Liu, Jianwen Cheng, Feixiong Tang, Yun
- 机构：East China Univ Sci & Technol;Sichuan Univ;Harvard Med Sch;Northeastern Univ
- 来源：ONCOTARGET 2016
- 关键词：pharmacogenomics miRNA network-based inference metformin breast cancer
- 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
- In Silico Prediction of Compounds Binding to Human Plasma Proteins by QSAR Models被引量：72收藏
- 作者：Sun, Lixia Yang, Hongbin Li, Jie Wang, Tianduanyi Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：CHEMMEDCHEM 2018
- 关键词：machine learning plasma protein binding QSAR pharmacokinetics consensus modeling
- Computational Approaches to Identify Structural Alerts and Their Applications in Environmental Toxicology and Drug Discovery被引量：71收藏
- 作者：Yang, Hongbin Lou, Chaofeng Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：CHEMICAL RESEARCH IN TOXICOLOGY 2020
- In silico prediction of chemical mechanism of action via an improved network-based inference method被引量：68收藏
- 作者：Wu, Zengrui Lu, Weiqiang Wu, Dang Luo, Anqi Bian, Hanping Li, Jie Li, Weihua Liu, Guixia Huang, Jin Cheng, Feixiong Tang, Yun
- 机构：East China Univ Sci & Technol;East China Normal Univ;East China Normal Univ;Sichuan Univ;Harvard Med Sch
- 来源：BRITISH JOURNAL OF PHARMACOLOGY 2016
