Engaging primarily in drug design and discovery as well as macromolecular simulation research. In recent years, the focus has been on the design, optimization, and discovery of new drug lead compounds, establishing a new drug research technology system of dynamic virtual screening and proposing the new concept of dynamic binding mode in drug design. This has mainly targeted major disease areas such as neuro-psychiatric system diseases, autoimmune and metabolic diseases with GPCR and nuclear receptors as targets for new drug development, discovering a number of lead compounds with in-depth research value. Focusing on the advantageous skeletons of drug molecules, a series of original innovative drug design technologies and methods have been developed, constructing a diverse neuro-psychiatric, analgesic, and autoimmune active molecule library containing 2000 active molecules.
Discovery of a new class 1.1 analgesic/anesthetic drug candidate compound. A super potent analgesic candidate drug molecule with broad-spectrum analgesic activity has been found, showing strong analgesic activity in neuropathic and cancer pain with high safety.
Development of candidate drug molecules targeting nuclear receptors for autoimmune diseases. Among them, the inverse agonist targeting RORγt has completed preclinical candidate drug experiments and the development of skin exposure and skin application formulations.
Drug Design、Drug Discovery、Central Nervous System、Nuclear Receptor、MASH
Education
Bachelor of Science, Department of Chemistry, Jilin University, July 1990 – June 1994
Doctor of Philosophy, Institute of Theoretical Chemistry, Jilin University, September 1996 – June 2001
Professional Experiences
1994.08 - 1996.08 Jilin Provincial Petrochemical Research Institute, Assistant Engineer
2001.07 - 2003.09 Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Postdoctoral Fellow
2003.10 - 2006.09 University of Houston, Postdoctoral Fellow
2006.09 - 2006.12 Barcelona Supercomputing Center
2006.12 - 2012.11 School of Pharmacy, Fudan University, Associate Researcher, Master's Supervisor
2012.11 - Present School of Pharmacy, Fudan University, Professor, Doctoral Supervisor
Teaching Activities
Undergraduate Teaching:
Served as the lead of the Drug Design teaching team, leading the team to complete both theoretical and experimental teaching tasks. Continued research on blended teaching methods for Drug Design and conducted five Chinese MOOCs on China University MOOC, People's Health MOOC, and Xuetang Online, as well as two English MOOCs on China University MOOC.
Developed and lectured the AI BEST course Artificial Intelligence in Drug Design.
Conducted blended teaching research for Drug Design this semester.
Received funding of 200,000 yuan from Fudan University for the AI course project.
Authored the textbook Drug Design, which was awarded the Special Prize for Textbook Construction at Fudan University.
The Drug Design textbook project was approved as an outstanding textbook by Fudan University, with a grant of 200,000 yuan.
The blended teaching project for Drug Design was funded by the local high education construction fund, and the full English course was also approved.
Selected as a demonstration course for Fudan University's AI BEST courses and invited by the Academic Affairs Office of Fudan University to give a lecture on Meeting AI.
Graduate Teaching:
Lectured the full English elective course Macromolecular Simulation for master's students.
Actively carried out reforms in graduate teaching methods, exploring various teaching approaches that encourage active thinking, stimulate enthusiasm, initiative, and creativity among students.
Grants & Projects
National Natural Science Foundation of China General Project, 8227130561, Design and Molecular Mechanism Research of Recombinant Uricase for Gout Treatment, January 2023 - December 2026, 650,000 yuan, ongoing, principal investigator.
Military Commission Science and Technology Committee, Research on Oxygen Supply Regulation Technology, 2020-JCJQ-ZD-252-4, November 2020 - November 2024, 850,000 yuan, principal investigator.
National Natural Science Foundation of China General Project, 82073765, Research on the Drug Development of Dihydroquinoline Class RORγt Inverse Agonists for Psoriasis Treatment, January 2021 - December 2024, 550,000 yuan, ongoing, principal investigator.
National Natural Science Foundation of China General Project, 81773635, Research on the Drug Development of Arylamino-methyl Piperidine/Tetrahydro-naphthalene Class μ/δ Opioid Receptor Dual-Effect Analgesic Molecules, January 2018 - December 2021, 480,000 yuan, ongoing, principal investigator.
National Natural Science Foundation of China General Project: Molecular Design, Synthesis, and Pharmacological Research of Novel D2 Antagonist/5-HT1A Agonist Dual-Effect Antipsychotic Drugs, 2012-2015 (81172919).
National Natural Science Foundation of China General Project: Design, Synthesis, and Biological Activity Research of Novel D1, D3 Receptor Dual-Target Anti-Parkinson's Disease Drugs, January 2015 - December 2018 (81473136), principal investigator.
National Natural Science Foundation of China Youth Fund Project: Molecular Design of Dopamine D2 Receptor Antagonist Dual-Effect Non-Classical Anxiolytics, January 2008 - December 2010 (20702009), principal investigator.
National Natural Science Foundation of China - Henan Joint Fund Key Project: Design, Synthesis, Pharmacological Activity, and Structure-Activity Relationship Research of Novel Non-Cyclic Nucleosides, NSFC - Key Member, January 2017 - December 2019.
Shanghai Science and Technology Commission Biomedical Field Science and Technology Support Special Project, 20S11902400, Preclinical Research of Psoriasis Treatment Molecule E40, July 2019 - September 2021, October 2020 - September 2023, 500,000 yuan, principal investigator.
Shanghai Science and Technology Commission Biomedical Field Science and Technology Support Basic Key Project, 14431900500, Preclinical Research of FW-2-115, July 2019 - September 2021, 600,000 yuan, principal investigator, rolling support.
Shanghai Science and Technology Action Plan (Biomedical Field Science and Technology Support): Screening Research of New μ/δ Dual-Effect Opioid Receptor Analgesic Molecules Based on Tramadol as a Lead, July 2014 - September 2017 (14431900500), principal investigator.
Ministry of Education Returned Overseas Scholars Fund, Molecular Design and Synthesis of Multi-Target Non-Classical Anxiolytics, April 2010 - April 2010, principal investigator.
Agilent University Grant Project, August 2008 - August 2009, (0557), principal investigator.
National Doctoral Program New Teacher Fund, January 2008 - December 2010, (20070246092), principal investigator.
Shanghai Municipal Health Bureau Project, Molecular Design and Synthesis Research of Selective κ-Subtype Opioid Receptor Ligands, January 2008 - December 2009 (2007089), principal investigator.
973 Program, Regulatory Mechanism of Endogenous Metabolite H2S on Cardiac Cell Ion Channels and Vascular Neogenesis Pathways, January 2010 - August 2014 (2010CB912601), academic backbone.
863 Program, New Drug Development Information Integration System Based on Active Small Molecule Screening and Functional Exploration (2009AA02Z308), academic backbone.
Awards & Honors
2023 Fudan University School of Pharmacy Year-End Assessment, Outstanding
2022 Fudan University School of Pharmacy Year-End Assessment, Outstanding
2021 Fudan University Outstanding Teacher
2020 Fudan University School of Pharmacy Year-End Assessment, Outstanding
2020 Fudan University School of Pharmacy Undergraduate Teaching Advanced Individual
2020 Drug Design National First-Class Online and Offline Course
2019 Fudan University School of Pharmacy Undergraduate Teaching Advanced Individual
2018 Fudan University School of Pharmacy Dean's Award
2014.08 China Pharmaceutical Association Science and Technology Progress Award, Second Prize (Seventh Contributor)
2012 Drug Design Shanghai Municipal Excellent Course Team
2005.02 Travel Award, First Place, Fifth McLaughlin Conference on Infectious and Immune Diseases, Texas, USA - UK Joint Research Organization
2006.05 Best Work Presentation Award, Eleventh Structural Biology Annual Conference (UTMB), First Place
2005.04 Model Leader Award, Summer Bachelor Training at University of North Texas
2003.08 Second Prize, Ninth Shanghai Science and Technology Paper Competition, First Place
Memberships
2024.12 – Present Director of the Shanghai Pharmaceutical Association,
2024.12 – Present Deputy Director of the Shanghai Artificial Intelligence Special Committee
2013.05 – Present American Chemical Society Member
2012 – 2014 Expert for the Launch of the Ministry of Education's Returned Overseas Scholars Fund
2013 – Present Editor for the SCI Journal Chemical Biology & Drug Design, published by Elsevier
2015.01 – Present Editor for Fudan Journal
2012 – Present Member of the Chinese Chemical Society
2012 – Present Expert for the First CADD Product Oriented to User Needs
2022 – Present Executive Director of the Shanghai Association for Aging and Degenerative Diseases
2021 – Present Founding Member of the Chinese Liver Disease Alliance
2023 – Present Member of the Shanghai Association of Female Scientists
2023 – Present Member of the Anesthesiology Committee of the Chinese College of Pharmacy
Invited Presentations
10th International Conference on Molecular Simulation and Artificial Intelligence Applications
Sino-European Medicinal Chemistry Symposium
2019 China Medicinal Chemistry Conference and Sino-European Medicinal Chemistry Symposium
2019 Queenstown Molecular Biology (Shanghai) Conference
11th World Chinese Medicinal Chemistry Symposium
2023 China AI Drug Development Conference
Artificial Intelligence/Computer-Aided Drug Design
11th International Conference on Molecular Simulation and Artificial Intelligence Applications
2023 China Medicinal Chemistry Academic Conference and Sino-European Medicinal Chemistry Symposium
Digital Transformation, New Future in Medicine and Pharmacy | 2023 Biopharmaceutical Industry Digitalization Summit Successfully Held
Selected Publications
1. Lv, Lunan,Fu, Wei* et al. “Discovery of Novel N-Sulfonamide-tetrahydroquinolines as Potent Retinoic Acid Receptor-Related Orphan Receptor γt (RORγt) Inverse Agonists for the Treatment of Psoriasis.”Journal of medicinal chemistry vol. 67,23 (2024): 21400-21420.
2. Zhou, Z., Huang, S., Fan, S., Li, X., Wang, C., Yu, W., Du, D., Zhang, Y., Chen, K., Fu, W.*, & Luo, C. “Structure-Based Design and Discovery of a Potent and Cell-Active LC3A/B Covalent Inhibitor.” Journal of medicinal chemistry vol. 67,14 (2024): 12184-12204.
3. Shan, B., Hou, H., Zhang, K., Li, R., Shen, C., Chen, Z., Xu, P., Cui, R., Su, Z., Zhang, C., Yang, R., Zhou, G., Liu, Y., Guo, H., Chen, K., Fu, W*., Jiang, H., Zhang, S., & Zheng, M. . Design, Synthesis, and Biological Evaluation of Bipyridazine Derivatives as Stimulator of Interferon Genes (STING) Receptor Agonists. Journal of medicinal chemistry,2023 66(5), 3327–3347.
4. Huang, H., Li, X., Xie, P., Li, X., Xu, X., Qian, Y., Yuan, C., Meng, X., Chai, J., Chen, J., Liu, J., Wang, W., Li, W., Wang, Y., Fu, W*.. Discovery, Structure-Activity Relationship, and Mechanistic Studies of 1-((3R,4S)-3-((Dimethylamino)methyl)-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl)-2-(2,4,5-trifluorophenyl)ethan-1-one as a Novel Potent Analgesic. Journal of medicinal chemistry, 202164(13), 9458–9483.
5. He Q, Wei Y, Liu X,Wei Fu* et al. Discovery of an M-Substituted N-Cyclopropylmethyl-7α-phenyl-6,14-endoethanotetrahydronorthebaine as a Selective, Potent, and Orally Active κ-Opioid Receptor Agonist with an Improved Central Nervous System Safety Profile. J Med Chem. 2021;64(16):12414-12433.
6. Gao Y, Zhu H, Lv L, Xu X, Li W, Fu W*. “Discovery of N'-benzyl-3-chloro-N-((1S,3R,4R)-3-((dimethylamino)methyl)-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl)benzenesulfonamide as a novel selective KOR ligand.”European journal of medicinal chemistry vol. 276 (2024): 116643.
7. CChen C, Lu T, Chen P, Li Z, Yang Y, Fan S, Zhang Y, Chen K, Fu, W.*, Wang Y, Luo C, Zhou B. Cyclization strategy leads to highly potent Bromodomain and extra-terminal (BET) Bromodomain inhibitors for the treatment of acute liver injury. Eur J Med Chem. 2023 Feb 5;247:115023.
8. Zhang, J., Chen, B., Zhang, C., Sun, N., Huang, X., Wang, W., & Fu, W*.. Modes of action insights from the crystallographic structures of retinoic acid receptor-related orphan receptor-γt (RORγt). European journal of medicinal chemistry, 2023247, 115039.
9. Chen, C., Lu, T., Chen, P., Li, Z., Yang, Y., Fan, S., Zhang, Y., Chen, K., Fu, W*., Wang, Y., Luo, C., & Zhou, B. Cyclization strategy leads to highly potent Bromodomain and extra-terminal (BET) Bromodomain inhibitors for the treatment of acute liver injury. European journal of medicinal chemistry, 202) 247, 115023.
10. Xiaojun Ma, Nannan Sun, Xinwei Li, Wei Fu*, Discovery of Novel N-sulfonamide-tetrahydroisoquinolines as Potent Retinoic Acid Receptor-Related Orphan Receptor γt Agonists[J]. European Journal of Medicinal Chemistry,2021,113585, ISSN 0223-5234.
11. Huoming Huang, Wenli Wang, Xuejun Xu, Chen Zhu, Yujun Wang, Jinggen Liu, Wei Li, Wei Fu*. Discovery of 3-((dimethylamino)methyl)-4-hydroxy-4-(3-methoxyphenyl)-N-phenylpiperidine-1-carboxamide as novel potent analgesic. European Journal of Medicinal Chemistry, 2020, 189: 112070.
12. Nannan Sun#, Xiaojun Ma#, Kaifeng Zhou#, Chen Zhu, Zhonglian Cao, Yonghui Wang, Jun Xu*, Wei Fu*. Discovery of novel N-sulfonamide-tetrahydroquinolines as potent retinoic acid receptor-related orphan receptor γt inverse agonists for the treatment of autoimmune diseases[J]. European Journal of Medicinal Chemistry, 2020, 187: 111984.
13. Chen Zhu, Xinwei Li, Bangyi Zhao, Weiqing Peng, Wei Li, Wei Fu*.Discovery of aryl-piperidine derivatives as potential antipsychotic agents using molecular hybridization strategy[J]. European Journal of Medicinal Chemistry, 2020,193:112214.
14. Wenli Wang#, Lan Zheng#, Wei Li, Chen Zhu, Weiqing Peng, Bing Han,* and Wei Fu*. Design, Synthesis, and Structure–Activity Relationship Studies of Novel Indolyalkylpiperazine Derivatives as Selective 5-HT1A Receptor Agonists. Journal of Chemical Information and Modeling, 2020, 60(1): 235-248.
15. Chen, B., Pan, Z., Mou, M., Zhou, Y., & Fu, W*. . Is fragment-based graph a better graph-based molecular representation for drug design? A comparison study of graph-based models. Computers in biology and medicine, 2024 169, 107811. Advance online publication.
16. Hou, L., Hou, Y., Liang, Y., Chen, B., Zhang, X., Wang, Y., Zhou, K., Zhong, T., Long, B., Pang, W., Wang, L., Han, X., Li, L., Xu, C., Gross, I., Gaiddon, C., Fu, W*., Yao, H., & Meng, X.. Anti-tumor effects of P-LPK-CPT, a peptide-camptothecin conjugate, in colorectal cancer. Communications biology, 20225(1), 1248.
17. Xie, P., Zhang, J., Chen, B., Li, X., Zhang, W., Zhu, M., Li, W., Li, J., & Fu, W*. . Computational Methods for Understanding the Selectivity and Signal Transduction Mechanism of Aminomethyl Tetrahydronaphthalene to Opioid Receptors. Molecules (Basel, Switzerland), 202227(7), 2173.
18. Peng Xie, Junjie Zhang, Boyu Chen, Xinwei Li, Mengdan Zhu, Wei Li, Jianqi Li, Wei Fu *. Computational Methods for Understanding the Selectivity and Signal Transduction Mechanism of Aminomethyl Tetrahydronaphthalene to Opioid Receptors[J]. Molecules, 2022, 27(7): 2173.
19. Xinyi Li, Li Xie, Xiangli Qu, Bangyi Zhao, Wei Fu*, Beili Wu*, Jian Wu*, GPR91, a Critical Signaling Mechanism in Modulating Pathophysiologic Processes in Chronic Illnesses，The FASEB Journal，2020，34(10):13091-13105
20. 29.Bangyi Zhao , Wei Li , Lijie Sun, Wei Fu*，The Use of Computational Approaches in the Discovery and Mechanism Study of Opioid Analgesics, Froteria in Chemistry, 2020, 8, 335
Patents
1. Fu Wei; Zhen Xuechu; Liu Huifang; Shen Qing; Du Peng, Derivatives of Indole Benzoamide and Their Pharmaceutical Uses, Patent Number: ZL 2010 1 0254261.8
2. Fu Wei; Li Bian, Small Molecule Compounds Inhibiting Src Non-Receptor Tyrosine Kinase and Their Pharmaceutical Uses, Patent Number: ZL 2012 1 0426334.6
3. Fu Wei; Zhen Xuechu; Shen Qing; Xiong Zijun; Deng Xinxian, Pharmaceutical Uses of 4-(4-Phenylpiperazinyl) Quinoline Derivatives, Patent Authorization Number: ZL 2011 1 0130565.8
4. Fu Wei; Li Bian; Gu Xianfeng, Derivatives of 2-(Quinazolin-4-ylamino)-5-Thiazolecarboxamide and Their Biopharmaceutical Uses, Patent Number: ZL 2012 1 0426407.1
5. Fu Wei; Du Peng, Pharmaceutical Uses of Indole Piperazine Derivatives, Patent Authorization Number: ZL 2013 1 0051843.X
6. Fu Wei; Du Peng; Zhen Xuechu, Preparation Methods and Uses of Benzothiazepine Compounds, Patent Authorization Number: ZL 2013 1 0071010.X
7. Fu Wei; Liu Jinggen; Shen Qing; Li Wei; Xu Xuejun, Derivatives of Aminomethyl Piperidine and Their Preparation Methods and Pharmaceutical Uses, Patent Authorization Number: ZL 2014 1 0625627.6, Publication Number: CN105646332
8. Fu Wei; Shen Qing; Li Wei; Liu Jinggen; Xu Xuejun, Derivatives of 6-Aminomethyl Piperidine and Their Preparation Methods and Pharmaceutical Uses, Patent Authorization Number: ZL 2014 1 0182104.9, Publication Number: CN105017037
9. Fu Wei, Huang Huoming, Derivatives of 3-(Dimethylaminomethyl) Cyclohex-4-ol and Their Preparation Methods and Pharmaceutical Uses, Publication Number: CN112759538B
10. Fu Wei, Huang Huoming, Derivatives of 3-(Dimethylaminomethyl) Piperidine-4-ol and Their Preparation Methods and Pharmaceutical Uses, CN112759546A
11. Fu Wei, Huang Huoming, Derivatives of 3-(Dimethylaminomethyl) Cyclohex-4-ol and Their Preparation Methods and Pharmaceutical Uses, Publication Number: CN112759544A
12. Fu Wei, Huang Huoming, Preparation Methods and Pharmaceutical Uses of Derivatives of 3-(Dimethylaminomethyl) Piperidine-4-ol, Patent Authorization Number: ZL 2019 1 1076965.8, Publication Number: CN112759545B
13. Fu Wei, Huang Huoming, Derivatives of 3-(Dimethylaminomethyl) Piperidine-4-ol and Their Preparation Methods and Pharmaceutical Uses, Patent Authorization Number: ZL 2019 1 1076925.3, Publication Number: CN112759587B
14. Fu Wei; Sun Nanyin; Yuan Congmin, A Kind of 3,4-Dihydroisoquinoline Sulfonamide Compounds and Their Applications, Patent Authorization Number: ZL 201711301652.9, Publication Number: CN 109896998 B
15. Fu Wei; Sun Nanyin, A Kind of 1,2,3,4-Tetrahydroquinoline Sulfonamide Compounds and Their Applications, Patent Authorization Number: ZL 201710106749.8, Publication Number: CN 108503584 B
16. Fu Wei; Peng Weiqing, A Kind of Indole Alkyl Piperazine Benzoamide Compounds and Their Applications, Patent Authorization Number: ZL 2018 1 0494813.9, Publication Number: CN 110511173 B
17. Fu Wei, Recombinant Night Monkey Uricase and Its Applications, Application Number: 202210185884.7
18. Fu Wei, A Kind of Indole Alkyl Piperazine Compounds and Their Applications, Application Number or Patent Number: 201810496729.0
19. Fu Wei, A Class of Opioid Receptor Agonists and Their Preparation Methods and Pharmaceutical Uses, PCT Authorization Number: PCT/CN2020/125799
20. Fu Wei, Recombinant Night Monkey Uricase and Its Applications, Patent Authorization Number: ZL 2022 1 0185884.7, Publication Number: CN 114480320 B
