Biography Details
Dr. FAN Hao
Principal Investigator
Areas of Research Interest
  • Developing computational techniques to study the interactions between biomolecules and small molecule ligands.
  • Structural and functional annotation of uncharacterized enzymes in superfamily/genome scale.
  • Ligand discovery for proteins in cell signaling pathways such as GPCRs and downstream kinases.
Dr. Hao Fan was appointed Principal Investigator at the Bioinformatics Institute (BII), A*STAR in February 2014. The broad goal of his group is to develop computational techniques to facilitate ligand discovery in the superfamily/genome scale. The developed methods will be applied to families of uncharacterized enzymes and therapeutic targets such as GPCRs and kinases, to contribute to a better understanding and regulation of biological processes, as well as the discovery of new drugs. The computational predictions will be tested experimentally through collaborations. Prior to joining Singapore, he worked as a postdoctoral fellow followed by a research scientist in both Dr. Andrej Sali's lab and Dr. Brian Shoichet's lab at University of California, San Francisco (UCSF). He obtained his Ph.D in Biophysical Chemistry in Dr. Alan Mark's lab at University of Groningen (RUG). He received his undergraduate degree in Biological Sciences in University of Science and Technology of China (USTC).
Selected Publications
  1. Krishna Deepak RNV, Abdullah A, Talwar P, Fan H, Ravanan P.
    Identification of FDA-approved drugs as novel allosteric inhibitors of human executioner caspases.
    Proteins. 2018 Sep 8. doi: 10.1002/prot.25601.
    PubMed PMID: 30194780.

  2. Lim VJY, Du W, Chen YZ, Fan H.
    A benchmarking study on virtual ligand screening against homology models of human GPCRs.
    Proteins. 2018 Jul 27. doi: 10.1002/prot.25533. [Epub ahead of print]
    PubMed PMID: 30051928.

  3. Quek DQ, Nguyen LN, Fan H, Silver DL
    Structural insights into the transport mechanism of the human sodium-dependent lysophosphatidylcholine transporter Mfsd2a.
    J Biol Chem. 2016 Apr 29;291(18):9383-94. doi: 10.1074/jbc.M116.721035. Epub 2016 Mar 4.
    PubMed PMID: 26945070; PubMed Central PMCID: PMC4850279.

  4. Rettenmaier TJ1, Fan H, Karpiak J, Doak A, Sali A, Shoichet BK, Wells JA.
    Small-molecule allosteric modulators of the protein kinase PDK1 from structure-based docking.
    J Med Chem. (2018) 2015 Oct 22;58(20):8285-8291. doi: 10.1021/acs.jmedchem.5b01216. Epub 2015 Oct 12.
    PubMed PMID: 26443011; PubMed Central PMCID: PMC5099076.

  5. Hitchcock DS, Fan H, Kim J, Vetting M, Hillerich B, Seidel RD, Almo SC, Shoichet BK, Sali A, Raushel FM.
    Structure-guided discovery of new deaminase enzymes.
    J Am Chem Soc. 2013 Sep 18;135(37):13927-33. doi: 10.1021/ja4066078. Epub 2013 Sep 4.
    PubMed PMID: 23968233; PubMed Central PMCID: PMC3827683.

  6. Fan H, Schneidman D, Irwin JJ, Dong G, Shoichet BK, Sali A.
    Statistical potential for modeling and ranking protein-ligand interactions.
    J Chem Inf Model. 2011 Dec 27;51(12):3078-92. doi: 10.1021/ci200377u. Epub 2011 Nov 21.
    PubMed PMID: 22014038; PubMed Central PMCID: PMC3246566.

  7. Fan H, Irwin JJ, Webb BM, Klebe G, Shoichet BK, Sali A.
    Molecular docking screens using comparative models of proteins.
    J Chem Inf Model. 2009 Nov;49(11):2512-27. doi: 10.1021/ci9003706.
    PubMed PMID: 19845314; PubMed Central PMCID: PMC2790034.

  8. Fan H, Periole X, Mark AE.
    Mimicking the Action of Folding Chaperones by Hamiltonian Replica-Exchange Molecular Dynamics Simulations: Application in the Refinement of de novo Models.
    Proteins. 2012 Jul;80(7):1744-54. doi: 10.1002/prot.24068. Epub 2012 Apr 13.
    PubMed PMID: 22411697.

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