Alexander Tropsha

Research Area

Biomedical Engineering, Chemical Biology, Chemistry, Computer Science


University of North Carolina, Wilmington

Early stages in modern drug discovery often involve screening small molecules for their effects on a selected protein target or a model of a biological pathway. In the past fifteen years, innovative technologies that enable rapid synthesis and high throughput screening of large libraries of compounds have been adopted in almost all major pharmaceutical and biotech companies and have also proliferated to academia leading to the unprecedented growth of available databases of biologically active compounds. Managing, understanding, analyzing and exploiting this data to enable rational design of new experiments requires skills and computational tools.

Tropsha’s Laboratory for Molecular Modeling conducts studies in the broad areas of computer-assisted drug design, cheminformatics and structural bioinformatics. The lab is generally interested in understanding the relationship between biomolecular structure and its function.

The lab is poised to develop

  • novel descriptors to characterize complex molecules,
  • novel techniques to analyze screening data,
  • novel biologically relevant diversity/similarity measures,
  • novel tools for virtual screening of compound libraries and the design of novel compound and libraries with high expected hit rates, and
    • novel protocols for large scale cheminformatics computing and dissemination of the tools and target property predictors
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