CIMR-Hao Fan

Research Group

Hao Fan

fanhao(at)cimrbj.ac.cn

Investigator

fanhao(at)cimrbj.ac.cn

B.S. in Biology, University of Science and Technology of China, China

Ph.D. in Biophysical Chemistry, University of Groningen, The Netherlands

Work Experience

2026–Present

Investigator, Chinese Institute for Molecular and Cellular Therapeutics, Chinese Institutes for Medical Research, Beijing, China

2021–2026

Senior principal investigator, Bioinformatics institute, The Agency for Science, Technology and Research

2014–2021

Principal investigator, Bioinformatics institute, The Agency for Science, Technology and Research

2013–2014

Associate specialist, University of California, San Francisco

2011–2013

Assistant specialist, University of California, San Francisco

2006–2011

Postdoctoral fellow, University of California, San Francisco

Research Direction

The Fan laboratory at CIMR bridges computational structural biology — such as protein structure modeling, molecular docking, and molecular dynamics simulations — with machine learning and deep learning to develop innovative methods for studying protein-ligand interactions. Our fundamental research focuses on elucidating and modulating biological processes, with a specific emphasis on the structure-function mechanisms of GPCRs, transporters, and kinases. Building on these insights, our applied research drives preclinical drug development through the optimization and de novo design of proteins, including therapeutic antibodies.

Major Research Projects

1. Function Annotation of Orphan GPCRs and Transporters

2. Pathogenic Mutation Function Prediction & Mechanism Elucidation

3. Precision Ligand Development (Small Molecules & Antibodies)

Major Contributions

1. Developed a machine learning-guided approach that integrates physical and chemical information of enzyme-substrate reactions and enables rapid navigation of the substrate-activity scope of Galactose Oxidase (international patent, ACS catalysis 2024)

2. Developed a computational workflow of sequence analysis and MD simulations to identified novel natural fluorinases and their improved mutants (international patent, Chemical Science 2025)

3. Developed an AI-based method using contrastive neural network for small molecule ligand prediction against general protein targets (international patent, biorxiv 2025.03.16.643501v1)

4. Developed a generative AI method “TCM-Navigator”, which is the first deep learning-based, end-to-end workflow to expand and optimize TCM chemical space (Briefings in Bioinformatics 2025)

5. Discovered the molecular basis for the high selectivity of GPR84 for medium-chain fatty acids as well as its potential routes of ligand binding and dissociation (Nature Communications 2023)

6. Discovered that the stability of R-spine, a typical hydrophobic architecture in active kinase, determines the resistance of oncogenic BRAF mutants to inhibitors (Science Advances 2021)

Representative Publications *：Co-first author; #：Co-corresponding author

Chen FY, Lim JYV, Li M, Fan H. TCM-Navigator, a deep learning-based workflow for generation and evaluation of traditional Chinese medicine-like compounds for drug development. Briefings in Bioinformatics, 2025, 26: bbaf498. DOI: 10.1093/bib/bbaf498

Verma RK, Yeo WL, Tiong E, Ang EL ^#, Lim YH ^#, Wong FT ^#, Fan H ^#. Unveiling the molecular basis of selective fluorination: computation-guided identification, characterization, and engineering of SAM-dependent fluorinases. Chemical Science, 2025, 16: 10610-10619. DOI: 10.1039/D5SC00081E

Supekar S, Tay DWP, Yeo WL, Tam KWE, Koo YS, See JY, Miyajima JMT, Maurer-Stroh S, Ang EL, Lim YH ^#, Fan H ^#. A Machine Learning-Guided Approach to Navigate the Substrate Activity Scope of Galactose Oxidase: Application in the Conversion of Pharmaceutically Relevant Bulky Secondary Alcohols. ACS Catalysis, 2024, 14: 17233-17243. DOI: 10.1021/acscatal.4c04660

Lim TYM, Jaladanki CK, Wong YH, Yogarajah T ^#, Fan H ^#, Chu JJH ^#. Tanomastat exerts multi-targeted inhibitory effects on viral capsid dissociation and RNA replication in human enteroviruses. EBioMedicine, 2024, 107: 105277. DOI: 10.1016/j.ebiom.2024.105277

Zhang X, Wang Y, Supekar S, Cao X, Zhou J, Dang J, Chen S, Jenkins L, Marsango S, Li X, Liu G, Milligan G, Feng M ^#, Fan H ^#, Gong W ^#, Zhang C ^#. Pro-phagocytic function and structural basis of GPR84 signaling. Nature Communications, 2023, 14: 5706. DOI: 10.1038/s41467-023-41201-0

Cheng L, Deepak RNVK, Wang G, Meng Z, Tao L, Xie M, Chi W, Zhang Y, Yang M, Liao Y, Chen R, Liang Y, Zhang J, Huang Y, Wang W, Guo Z, Wang Y, Lin J, Fan H ^#, Chen L ^#. Hepatic mitochondrial NAD+ transporter SLC25A47 activates AMPKα mediating lipid metabolism and tumorigenesis. Hepatology, 2023, 78: 1828-1842. DOI: 10.1097/HEP.0000000000000314

Lim KJH, Hartono YD, Xue B, Kho MB, Fan H ^#, Yew WS ^#. Structure-Guided Engineering of Prenyltransferase NphB for High-Yield and Regioselective Cannabinoid Production. ACS Catalysis, 2022, 12: 4628-4639. DOI: 10.1021/acscatal.2c00786

Liu H, Deepak RNVK, Shiriaeva A, Gati C, Batyuk A, Hu H, Weierstall U, Liu W, Wang L, Cherezov V ^#, Fan H ^#, Zhang C ^#. Molecular basis for lipid recognition by the prostaglandin D2 receptor CRTH2. PNAS, 2021, 118: e2102813118. DOI: 10.1073/pnas.2102813118

Yap J, Deepak RNVK, Tian Z, Ng WH, Goh KC, Foo A, Tee ZH, Mohanam MP, Sim YRM, Degirmenci U, Lam P, Chen Z, Fan H ^#, Hu J ^#. The stability of R-spine defines RAF inhibitor resistance: A comprehensive analysis of oncogenic BRAF mutants with in-frame insertion of alphaC-beta4 loop. Science Advances, 2021, 7: eabg0390. DOI: 10.1126/sciadv.abg0390

Jaladanki CK, He Y,Maurer-Stroh S, Loo LH, Song HW ^#, Fan H ^#. Virtual screening of potentially endocrine-disrupting chemicals against nuclear receptors and its application to identify PPARg-bound fatty acids. Archives of Toxicology, 2020, 95: 355-374. DOI: 10.1007/s00204-020-02897-x

Full List of Publications Can Be Found here