成果/Result
- Enhancing the Enrichment of Pharmacophore-Based Target Prediction for the Polypharmacological Profiles of Drugs被引量：236收藏
- 作者：Wang, Xia Pan, Chenxu Gong, Jiayu Liu, Xiaofeng Li, Honglin
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2016
- 关键词：Drug interactions - Probability distributions - Query processing - Forecasting
- SHAFTS: A Hybrid Approach for 3D Molecular Similarity calculation. 1. Method and Assessment of Virtual Screening被引量：143收藏
- 作者：Liu, Xiaofeng Jiang, Hualiang Li, Honglin
- 机构：E China Univ Sci & Technol;Chinese Acad Sci
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2011
- 关键词：Scaffolds - Pharmacodynamics - calculations
- Artificial Intelligence in Pharmaceutical Sciences被引量：81收藏
- 作者：Lu, Mingkun Yin, Jiayi Zhu, Qi Lin, Gaole Mou, Minjie Liu, Fuyao Pan, Ziqi You, Nanxin Lian, Xichen Li, Fengcheng Zhang, Hongning Zheng, Lingyan Zhang, Wei Zhang, Hanyu Shen, Zihao Gu, Zhen Li, Honglin Zhu, Feng
- 机构：Zhejiang Univ;Zhejiang Univ;East China Univ Sci & Technol;Zhejiang Univ;East China Normal Univ
- 来源：ENGINEERING 2023
- 关键词：Artificial intelligence Machine learning Deep learning Target identification Target discovery Drug design Drug discovery
- Design and development of novel EGFR inhibitors spanning all subgroups of EGFR mutations in non-small cell lung cancer被引量：70收藏
- 作者：Wang, Caolin Cen, Yiting Zhang, Manzhan Tang, Jiahong Yan, Zitong Xie, Lijuan Sun, Deheng Zhou, Wei Wang, Jie Yu, Panpan Yuan, Zhen Wang, Junyi Hu, Zeyan Yang, Tingyuan Sha, Wenjie Li, Shiliang Zhao, Zhenjiang Xu, Yufang Chen, Zhuo Li, Honglin
- 机构： School of Pharmacy; Innovation Center for AI and Drug Discovery
- 来源：Innovation 2026
- 关键词：Binding sites - Biological organs - Design for testability - Diagnosis - Lung cancer - Medical applications - Metabolism - Structural optimization
- DDQ-Mediated Oxidative Coupling: An Approach to 2,3-Dicyanofuran (Thiophene)被引量：66收藏
- 作者：Wang, Zheng-Lin Li, Hong-Liang Ge, Li-Shi An, Xing-Lan Zhang, Zi-Gang Luo, Xiaoyan Fossey, John S. Deng, Wei-Ping
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Univ Birmingham
- 来源：JOURNAL OF ORGANIC CHEMISTRY 2014
- 关键词：Ketones
- An improved sequence based prediction protocol for DNA-binding protEIns using SVM and comprehensive feature analysis被引量：64收藏
- 作者：Zou, Chuanxin Gong, Jiayu Li, Honglin
- 机构：E China Univ Sci & Technol
- 来源：BMC BIOINFORMATICS 2013
- 关键词：Forecasting - Feature Selection - DNA
- Synthesis of glucoconjugates of oleanolic acid as inhibitors of glycogen phosphorylase被引量：62收藏
- 作者：Cheng, Keguang Liu, Jun Liu, Xiaofeng Li, Honglin Sun, Hongbin Xie, Juan
- 机构：China Pharmaceut Univ;UniverSud;China Pharmaceut Univ;Chinese Acad Sci;E China Univ Sci & Technol
- 来源：CARBOHYDRATE RESEARCH 2009
- 关键词：Glycogen phosphorylase Oleanolic acid Glucoconjugate Inhibitor Diabetes Click chemistry
- PFmulDL: a novel strategy enabling multi-class and multi-label protEIn function annotation by integrating diverse deep learning methods被引量：54收藏
- 作者：Xia, Weiqi Zheng, Lingyan Fang, Jiebin Li, Fengcheng Zhou, Ying Zeng, Zhenyu Zhang, Bing Li, Zhaorong Li, Honglin Zhu, Feng
- 机构：Zhejiang Univ;Zhejiang Univ;East China Univ Sci & Technol
- 来源：COMPUTERS IN BIOLOGY AND MEDICINE 2022
- 关键词：ProtEIn function prediction Deep learning Gene ontology Convolutional neural network Recurrent neural network
- catalytic Asymmetric Construction of Quaternary -Amino Acid Containing Pyrrolidines through 1,3-Dipolar Cycloaddition of Azomethine Ylides to -Aminoacrylates被引量：48收藏
- 作者：Wang, Zheng Luo, Shuai Zhang, Shoude Yang, Wu-Lin Liu, Yang-Zi Li, Honglin Luo, Xiaoyan Deng, Wei-Ping
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：CHEMISTRY-A EUROPEAN JOURNAL 2013
- 关键词：-amino acids asymmetric catalysis azomethine ylides cycloaddition silver
- Cyndi: a multi-objective evolution algorithm based method for bioactive molecular conformational generation被引量：48收藏
- 作者：Liu, Xiaofeng Bai, Fang Ouyang, Sisheng Wang, Xicheng Li, Honglin Jiang, Hualiang
- 机构：Chinese Acad Sci;Dalian Univ Technol;E China Univ Sci & Technol;Dalian Univ Technol
- 来源：BMC BIOINFORMATICS 2009
- 关键词：Molecules - Evolutionary algorithms - Pareto principle - Stochastic systems
- Introduction: The Development of Artificial Intelligence and Drug Design被引量：48收藏
- 作者：Li, Honglin
- 机构： Innovation Center for AI and Drug Discovery; Shanghai Key Laboratory of New Drug Design
- 来源：Artificial Intelligence for Drug Design 2025
- 关键词：Decision making - Deep learning - Drug discovery - Drug products - Learning systems
- Prediction of Drug Metabolites被引量：46收藏
- 作者：Li, Honglin Li, Shiliang
- 机构： Innovation Center for AI and Drug Discovery; Shanghai Key Laboratory of New Drug Design
- 来源：Artificial Intelligence for Drug Design 2025
- 关键词：Biomolecules - Computational efficiency - Cost effectiveness - Enzymes - Forecasting - Large datasets - Lead compounds - Learning systems - Metabolism - Metabolites - Physiology
- Regioselective Iodine-catalyzed Construction of Polysubstituted Pyrroles from Allenes and Enamines被引量：44收藏
- 作者：Wang, Yu Jiang, Chen-Min Li, Hong-Liang He, Fu-Sheng Luo, Xiaoyan Deng, Wei-Ping
- 机构：East China Univ Sci & Technol; East China Univ Sci & Technol
- 来源：JOURNAL OF ORGANIC CHEMISTRY 2016
- 关键词：Hydrocarbons - Regioselectivity - Addition reactions - Amines - catalysis
- Knowledge Graph Information Bottleneck for Drug-Drug Interaction Prediction被引量：40收藏
- 作者：Liu, Shun He, Gaoqi Zhang, Kai Li, Honglin
- 机构： East China Normal University; East China Normal University; East China University of Science and Technology
- 来源：Proceedings of the International Joint Conference on Neural Networks 2024
- 关键词：Graph neural networks - Prediction models
- Experimental and computational insights into the conformations of tunicyclin E, a new cycloheptapeptide from Psammosilene tunicoides被引量：39收藏
- 作者：Tian, Jun-Mian Ou-Yang, Si-Sheng Zhang, Xu Di, Ying-Tong Jiang, Hua-Liang Li, Hong-Lin Dai, Wei-Xing Chen, Ke-Yu Liu, Mai-Li Hao, Xiao-Jiang Shen, Yun-Heng Luo, Cheng Zhang, Wei-Dong
- 机构： Department of Phytochemistry; Drug Discovery and Design Center; Sate Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics; State Key Laboratory of Phytochemistry and Plant Resources in West China; School of Pharmacy
- 来源：RSC Advances 2012
- 关键词：Solvents - Isomers - X ray diffraction - Nuclear magnetic resonance - Nuclear magnetic resonance spectroscopy
- Design of ProtEIn and Peptide Macromolecular Drugs被引量：38收藏
- 作者：Li, Honglin Li, Shiliang
- 机构： Innovation Center for AI and Drug Discovery; Innovation Center for AI and Drug Discovery; Shanghai Key Laboratory of New Drug Design
- 来源：Artificial Intelligence for Drug Design 2025
- 关键词：Bioactivity - Bioinformatics - Design - Drug discovery - Drug products - Learning systems - Macroinvertebrates - Macromolecules - Peptides
- Abieseconordines A and B, two novel norditerpenoids with a 18-nor-5,10:9,10-disecoabietane skeleton from Abies Forrestii被引量：36收藏
- 作者：Yu, Ping Zhang, Shou-De Li, Yong-Li Yang, Xian-Wen Zeng, Hua-Wu Li, Hong-Lin Zhang, Wei-Dong
- 机构： Department of Natural Product Chemistry; Key Laboratory of Marine Bio-resources Sustainable Utilization; School of Pharmacy; Shanghai Key Laboratory of Chemical Biology
- 来源：Helvetica Chimica Acta 2012
- 关键词：Molecular orbitals - Bioassay - Dichroism - Musculoskeletal system - Nitric oxide - Spectroscopic analysis - Nuclear magnetic resonance spectroscopy
- An improved PMF scoring function for universally predicting the interactions of a ligand with protEIn, DNA, and RNA被引量：35收藏
- 作者：Zhao, Xiaoyu Liu, Xiaofeng Wang, Yuanyuan Chen, Zhi Kang, Ling Zhang, Hailei Luo, Xiaomin Zhu, Weiliang Chen, Kaixian Li, Honglin Wang, Xicheng Jiang, Hualiang
- 机构：Dalian Univ Technol;Chinese Acad Sci;E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2008
- 关键词：Complexation - Binding energy - ProtEIns - Atoms - Ligands - RNA - Metals - Binding sites - Metal ions
- An effective docking strategy for virtual screening based on multi-objective optimization algorithm被引量：32收藏
- 作者：Li, Honglin Zhang, Hailei Zheng, Mingyue Luo, Jie Kang, Ling Liu, Xiaofeng Wang, Xicheng Jiang, Hualiang
- 机构：E China Univ Sci & Technol;Chinese Acad Sci;Dalian Univ Technol;Dana Farber Canc Inst;Harvard Univ
- 来源：BMC BIOINFORMATICS 2009
- 关键词：Binding sites - Binding energy
- Fish capsules: A System for High-Throughput Screening of Combinatorial Drugs被引量：29收藏
- 作者：Tang, Minghui Duan, Xin Yang, Anqi He, Shijie Zhou, Yajing Liu, Yuxin Zhang, Lu Luo, Xuan Shi, Peng Li, Honglin Lin, Xudong
- 机构：Sun Yat Sen Univ;City Univ Hong Kong;City Univ Hong Kong;East China Univ Sci & Technol
- 来源：ADVANCED SCIENCE 2022
- 关键词：drug combination high-throughput screening microdroplet array microfluidics zebrafish
- Bioactive conformational generation of small molecules: A comparative analysis between force-field and multiple empirical criteria based methods被引量：29收藏
- 作者：Bai, Fang Liu, Xiaofeng Li, Jiabo Zhang, Haoyun Jiang, Hualiang Wang, Xicheng Li, Honglin
- 机构：Dalian Univ Technol;E China Univ Sci & Technol;E China Univ Sci & Technol;Dalian Univ Technol;Chinese Acad Sci
- 来源：BMC BIOINFORMATICS 2010
- 关键词：Equivalent circuits - Evolutionary algorithms - Conformations
- Synthesis of Polysubstituted 3-Aminothiophenes from Thioamides and Allenes via Tandem Thio-Michael Addition/Oxidative Annulation and 1,2-Sulfur Migration被引量：27收藏
- 作者：Han, Teng Wang, Yu Li, Hong-Liang Luo, Xiaoyan Deng, Wei-Ping
- 机构：East China Univ Sci & Technol; East China Univ Sci & Technol
- 来源：JOURNAL OF ORGANIC CHEMISTRY 2018
- 关键词：Organic compounds
- Design of NuclEIc Acid Macromolecular Drugs被引量：25收藏
- 作者：Liu, Danlin Li, Honglin
- 机构： Innovation Center for AI and Drug Discovery; Shanghai Key Laboratory of New Drug Design
- 来源：Artificial Intelligence for Drug Design 2025
- 关键词：Cost effectiveness - Deep learning - Design - Diagnosis - Disease control - Diseases - Drug discovery - Drug products - Learning algorithms - Learning systems - RNA
- α,β-Double Electrophilic Addition of Allene-1,3-Dicarboxylic Esters for the Construction of Polysubstituted Furans by KI/tert-Butyl Hydroperoxide (TBHP)-Promoted Oxidative Annulation被引量：24收藏
- 作者：Li, Hong-Liang Wang, Yu Sun, Pei-Pei Luo, Xiaoyan Shen, Zhenlu Deng, Wei-Ping
- 机构：East China Univ Sci & Technol;Zhejiang Univ Technol
- 来源：CHEMISTRY-A EUROPEAN JOURNAL 2016
- 关键词：allenes annulation heterocycles Michael addition synthesis design
- Accurate prediction of RNA-binding protEIn residues with two discriminative structural descriptors被引量：24收藏
- 作者：Sun, Meijian Wang, Xia Zou, Chuanxin He, Zenghui Liu, Wei Li, Honglin
- 机构：E China Univ Sci & Technol
- 来源：BMC BIOINFORMATICS 2016
- 关键词：ProtEIn-RNA interactions Residue triplet interface propensity Residue electrostatic surface potential Random forest classifier Structural analysis
- Sliding-attention transformer neural architecture for predicting T cell receptor-antigen-human leucocyte antigen binding被引量：22收藏
- 作者：Feng, Ziyan Chen, Jingyang Hai, Youlong Pang, Xuelian Zheng, Kun Xie, Chenglong Zhang, Xiujuan Li, Shengqing Zhang, Chengjuan Liu, Kangdong Zhu, Lili Hu, Xiaoyong Li, Shiliang Zhang, Jie Zhang, Kai Li, Honglin
- 机构：East China Univ Sci & Technol;Fudan Univ;Shanghai Jiao Tong Univ;Fudan Univ;Zhengzhou Univ
- 来源：NATURE MACHINE INTELLIGENCE 2024
- 关键词：Antigens - Cytology
- Identification of Inhibitors against p90 Ribosomal S6 Kinase 2 (RSK2) through Structure-Based Virtual Screening with the Inhibitor-Constrained Refined Homology Model被引量：20收藏
- 作者：Li, Shiliang Zhou, Yi Lu, Weiqiang Zhong, Ye Song, Wenlong Liu, Kangdong Huang, Jin Zhao, Zhenjiang Xu, Yufang Liu, Xiaofeng Li, Honglin
- 机构：E China Univ Sci & Technol;Zhengzhou Univ
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2011
- 关键词：Virtual reality - Crystal structure - Digital libraries - Amino acids - Binding sites - Diseases
- Investigation of the catalytic Mechanism of Sir2 Enzyme with QM/MM Approach: SN1 vs SN2?被引量：19收藏
- 作者：Liang, Zhongjie Shi, Ting Ouyang, Sisheng Li, Honglin Yu, Kunqian Zhu, Weiliang Luo, Cheng Jiang, Hualiang
- 机构：Chinese Acad Sci;E China Univ Sci & Technol;Soochow Univ
- 来源：JOURNAL OF PHYSICAL CHEMISTRY B 2010
- 关键词：Amino acids - Cell death - Molecular modeling - Quantum theory - Computational chemistry - Quantum chemistry - Potential energy - Enzyme inhibition - Substrates - Surface reactions - Reaction kinetics - catalysis - Acetylation - Amides
- Rational design of a highly selective fluorescent sensor for L-histidine detection in aqueous solution被引量：18收藏
- 作者：Qiao, Yan Chen, Bin Yang, Yangyang Wang, Xin Xu, Yufang Li, Honglin
- 机构：E China Univ Sci & Technol;Zhengzhou Univ
- 来源：DALTON TRANSACTIONS 2016
- 关键词：Fluorescence - Solutions
- A three-dimensional (3D) liver-kidney on a chip with a biomimicking circulating system for drug safety evaluation被引量：15收藏
- 作者：Huang, Qihong Yang, Tianhao Song, Yunpeng Sun, Wenxuan Xu, Jian Cheng, Ya Yin, Ruixue Zhu, Lili Zhang, Mengting Ma, Lei Li, Honglin Zhang, Hongbo
- 机构：East China Univ Sci & Technol;East China Normal Univ;East China Univ Sci & Technol
- 来源：LAB ON A CHIP 2024
- 关键词：Animals - Cell culture - Drug products - Etching - Metabolism - Metabolites - Ultrafast lasers
