• Computational methods and web-based software development

    1. Biomolecular informatics and Bioinformatics (protein structural data analytics)
    2. Small molecule cheminformatics (bioactivity data analytics)
    3. Biomedical informatics (patient and clinical data analytics)
    4. Molecular dynamics (free energy and Markov modeling)
    5. Machine leaning
    6. Web-based 3D visualization

  • Computer aided drug discovery and design

    1. Discover new chemical entities against disease targets of unmet medical need
    2. Re-purpose existing drugs for new indications
    3. Design combination therapy to mitigate undesirable side effects and/or synergize therapeutic effects
  • In silico drug-induced toxicity prediction and assessment

    • Drug-induced cardiac valvulopathy.
    • Drug-induced anticolingergic toxicity
    • Drug-induced serotonin syndrome
    • Drug-induced extrapyramidal disorders (e.g. tardive dyskinesia)

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