Research

The overarching goal of Xu lab is to enable biomedical discovery and address unmet healthcare needs
using state-of-the-art computational and informatics technologies.

Specific research areas include:

Drug discovery and re-purposing: Discover new drugs, new indications of existing drugs, and new drug combinations
  • Discover new chemical entities against disease targets of unmet medical need
  • Re-purpose existing drugs for new indications
  • Design combination therapy to mitigate undesirable side effects and/or synergize therapeutic effects
Drug safety: Detect, predict, and prevent drug-induced toxicities
  • Drug-induced cardiac valvulopathy/valvular heart disease (VHD)
  • Drug-induced anticolingergic toxicity
  • Drug-induced serotonin syndrome
  • Drug-induced extrapyramidal disorders (e.g. tardive dyskinesia)

Software Development: Develop web-based and data-driven biomedical software
  • Biomolecular informatics and Bioinformatics (protein structural data analytics)
  • Small molecule cheminformatics (bioactivity data analytics)
  • Biomedical informatics (patient and clinical data analytics)
  • Molecular dynamics (free energy and Markov modeling)
  • Machine learning (deep learning neural networks)
  • Web-based 3D visualization

 

Serotonin 2B Receptor & Drug: Ergotamine

 

Serotonin Transporter & Drug: Paroxetine





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