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
- 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
- Pharos: Collating protein information to shed light on the druggable genome被引量：189收藏
- 作者：Dac-Trung Nguyen Mathias, Stephen Bologa, Cristian Brunak, Soren Fernandez, Nicolas Gaulton, Anna Hersey, Anne Holmes, Jayme Jensen, Lars Juhl Karlsson, Anneli Liu, Guixia Ma'ayan, Avi Mandava, Geetha Mani, Subramani Mehta, Saurabh Overington, John Patel, Juhee Rouillard, Andrew D. Schurer, Stephan Sheils, Timothy Simeonov, Anton Sklar, Larry A. Southall, Noel Ursu, Oleg Vidovic, Dusica Waller, Anna Yang, Jeremy Jadhav, Ajit Oprea, Tudor I. Guha, Rajarshi
- 机构：Natl Ctr Advancing Translat Sci;Icahn Sch Med Mt Sinai;Univ New Mexico;Univ New Mexico;Univ Miami
- 来源：NUCLEIC ACIDS RESEARCH 2017
- 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
- 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
- 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
- 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
- In silico prediction of hERG potassium channel blockage by chemical category approaches被引量：60收藏
- 作者：Zhang, Chen Zhou, Yuan Gu, Shikai Wu, Zengrui Wu, Wenjie Liu, Changming Wang, Kaidong Liu, Guixia Li, Weihua Lee, Philip W. Tang, Yun
- 机构：E China Univ Sci & Technol
- 来源：TOXICOLOGY RESEARCH 2016
- Evaluation of Different Methods for Identification of Structural Alerts Using Chemical Ames Mutagenicity Data Set as a Benchmark被引量：57收藏
- 作者：Yang, Hongbin Li, Jie Wu, Zengrui Li, Weihua Liu, Guixia Tang, Yun
- 机构：East China Univ Sci & Technol
- 来源：CHEMICAL RESEARCH IN TOXICOLOGY 2017
- 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
