董界
副教授 / 博士生导师
- jiedong#csu.edu.cn (replace "#" as "@")
- 中南大学湘雅药学院
教育经历
董界，博士/特聘副教授/博士生导师，中南大学升华学者，湖南省三尖（荷尖）人才，湖南省芙蓉计划卫健委高层次人才，全球前2%顶尖科学家。2019年5月获批澳门大学“濠江博士后”计划，于澳门大学“中药质量研究国家重点实验室”进行博士后研究工作，2021年6月进入中南大学湘雅药学院工作。 主持美国中华医学会项目，国家自然科学基金项目，教育部产学研项目，湖南省自然科学基金项目等，参与国家重点研发计划、国家自然科学基金多项。荣获湖南省优秀博士学位论文，入选湖南省青年骨干教师，已发表10多个计算平台和数据库，获得多项软件著作权和专利。 主要研究领域涉及：基于人工智能的分子设计，包括新型抗癌抗菌等活性分子设计与筛选，智能诊疗试剂开发等；药物研发中的计算平台及数据库的开发，包括小分子、多肽药物ADMET性质预测，智能诊疗分子性质预测等平台的开发。在Adv Sci, Research, Chem Eng J 及Brief Bioinform等期刊发表SCI论文80余篇，其中多篇发表于领域内TOP期刊，被引用超过4100次。
研究方向
- 基于人工智能的活性分子设计与筛选；
- 药物研发中的计算平台及数据库的开发。
学术任职
Interpretable Artificial Intelligence Decodes the Chemical Structural Essence of Twisted Intramolecular Charge Transfer and Planar Intramolecular Charge Transfer Fluorophores
Shuai Huang, Wenzhi Huang, Yanpeng Fang, , Yingli Zhu, Fei Chen, Jie Dong*, Wenbin Zeng* | Research, 2025 | IF: 10.9
Integrating molecular generation and fingerprints transferring for single-molecule theranostics targeting endoplasmic reticulum stress
Yingli Zhu, Jing Hou, Xiaorong Tan, Weiheng Zhang, Yanpeng Fang, Jie Dong*, Wenbin Zeng* | Journal of Advanced Research, 2025 | IF: 13
AI-directed formulation strategy design initiates rational drug development
Nannan Wang,, Jie Dong*, Defang Ouyang* | Journal of Controlled Release, 2025 | IF: 10.1
Harnessing advanced computational approaches to design novel antimicrobial peptides against intracellular bacterial infections
Yanpeng Fang, Duoyang Fan, Bin Feng, Yingli Zhu, Ruyan Xie, Xiaorong Tan, Qianhui Liu, Jie Dong*, Wenbin Zeng* | Bioactive Materials, 2025 | IF: 20.1
AI-driven precision subcellular navigation with fluorescent probes
Yingli Zhu, Yanpeng Fang, Wenzhi Huang, Weiheng Zhang, Fei Chen, Jie Dong*, Wenbin Zeng* | Journal of Materials Chemistry B , 2024 | IF: 6.1
Integrated computational approaches for advancing antimicrobial peptide development.
Yanpeng Fang,Yeshuo Ma,Kunqian Yu,Jie Dong*,Wenbin Zeng* | Trends in Pharmacological Sciences,2024 | IF: 13.9
AI‐Powered Mining of Highly Customized and Superior ESIPT‐Based Fluorescent Probes
Wenzhi Huang, Shuai Huang, Yanpeng Fang, Tianyu Zhu, Feiyi Chu, Qianhui Liu, Kunqian Yu, Fei Chen,Jie Dong*, Wenbin Zeng* | Advanced Science, 2024 | IF: 14.3
Rational Design of Organelle-Targeted Fluorescent Probes: Insights from Artificial Intelligence
J Dong, J Qian, K Yu, et al. | Research, 2023 | 第一作者，Science第一本姊妹刊 IF: 11.036
Introducing enzymatic cleavage features and transfer learning realizes accurate peptide half-life prediction across species and organs
Tan X, Liu Q, Fang Y, Yang S, Chen F, Wang J, Ouyang D, Dong J*, Zeng W* | Brief Bioinform, 2024 | IF: 6.8
ChemSweet: An AI-driven computational platform for next-gen sweetener discovery
Qian J, Wang X, Song F, Liang Y, Zhu Y, Fang Y, Zeng W, Zhang D,Dong J* | Food Chem, 2025 | IF: 9.2
Predicting Peptide Permeability Across Diverse Barriers: A Systematic Investigation
Tan X, Liu Q, Fang Y, Zhu Y, Chen F, Zeng W, Ouyang D, Dong J* | Mol Pharm, 2024 | IF: 4.5
Controlling ESIPT-based AIE effects for designing optical materials with single-component white-light emission
Huang S, Feng B, Cheng X, Huang X, Ding J, Yu K, Dong J*, Zeng WB* | Chemical Engineering Journal, 2023 | 共通讯作者，化学工程领域TOP期刊 IF：15.1
From intuition to AI: evolution of small molecule representations in drug discovery
McGibbon, M., Shave, S., Dong, J., Gao, Y., Houston, D. R., Xie, J., Yang, Y., Schwaller, P., & Blay, V | Briefings in bioinformatics, 2023 | 共一作者，JCR Q1，生物信息学领域TOP期刊 IF：13.994
FormulationAI: a novel web-based platform for drug formulation design driven by artificial intelligence.
Dong, J., Wu, Z., Xu, H., & Ouyang, D. | Briefings in bioinformatics, 2023 | IF：13.994
Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings
Dong J, Varbanov M, Philippot S, et al | Journal of Enzyme Inhibition and Medicinal Chemistry, 2023 | 第一作者，JCR一区 IF：5.756
TCMSID: a simplified integrated database for drug discovery from traditional Chinese medicine题
LX Zhang#, J Dong#, H Wei, et al | Journal of Cheminformatics, 2022 | 共一作者，JCR一区 IF：8.489
Integrated in silico formulation design of self-emulsifying drug delivery systems
Gao H#, Jia H#, Dong J#, et al | Acta Pharmaceutica Sinica B, 2021 | IF：14.903
Machine learning study of the molecular drivers of natural product prices
Blay V#, Dong J#, Moya A | Bioproducts and Biorefining, 2021 | 共一作者，JCR二区 IF：5.239
PharmSD: A novel AI-based computational platform for solid dispersion formulation design
Dong J, Gao H, Ouyang D. | International Journal of Pharmaceutics, 2021 | 第一作者，JCR一区 IF：6.510
ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds
Yang ZY#, Dong J#, Yang ZJ, et al | Briefings in Bioinformatics, 2020 | 共一作者，生物信息学领域TOP期刊 IF：13.994
An integrated computational methodology with data-driven machine learning, molecular modeling and PBPK modeling to accelerate solid dispersion formulation design
Gao H#, Wang W#, Dong J#, et al | European Journal of Pharmaceutics and Biopharmaceutics, 2020 | 共一作者，JCR一区 IF：5.589
BioMedR: An R/CRAN package for integrated data analysis pipeline in biomedical study.
Dong J, Zhu M F, Yun Y H, et al | Briefings in Bioinformatics, 2019 | 共一作者，生物信息学领域TOP期刊 IF：13.994
ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database
Dong J, Wang N N, Yao Z J, et al | Journal of Cheminformatics, 2018 | 共一作者，JCR一区 IF：8.489 高被引论文
PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions
Dong J, Yao Z J, Zhang L, et al | Journal of Cheminformatics, 2018 | 共一作者，JCR一区 IF：8.489 高被引论文
HAMdb: a database of human autophagy modulators with specific pathway and disease information
Wang N N#, Dong J#, Zhang L, et al | Journal of Cheminformatics, 2018 | 共一作者，JCR一区 IF：8.489
ChemBCPP: A freely available web server for calculating commonly used physicochemical properties
Dong J, Wang N N, Liu K Y, et al | Chemometrics and Intelligent Laboratory Systems, 2017 | 第一作者，JCR一区 IF：4.175
ChemSAR: an online pipelining platform for molecular SAR modeling
Dong J, Yao Z J, Zhu M F, et al | Journal of Cheminformatics, 2017 | 第一作者，JCR一区 IF：8.489
BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions
Dong J#, Yao Z J#, Wen M, et al | Journal of Cheminformatics, 2016 | 共一作者，JCR一区 IF：8.489
ADME properties evaluation in drug discovery: prediction of Caco-2 Cell permeability using a combination of NSGA-II and boosting
Wang N N#, Dong J#, Deng Y H, et al | Journal of Chemical Information and Modeling, 2016 | 共一作者，JCR一区 IF：6.162
TargetNet: a web service for predicting potential drug-target interaction profiling via multi-target SAR models
Yao Z J#, Dong J#, Che Y J, et al | Journal of Computer-Aided Molecular Design, 2016 | 共一作者，JCR一区 IF：4.179
ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation
Dong J, Cao D S, Miao H Y, et al | Journal of Cheminformatics, 2015 | 第一作者，JCR一区 IF：8.489 高被引论文