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Alex Tropsha

Pharmacoinformatics and Data Science / University of North Carolina - Chapel Hill /

Research Areas



Alex Tropsha, Ph.D., is an expert in the fields of computational chemistry, cheminformatics and structural bioinformatics who works to develop new methodologies and software tools for computer-assisted drug design. He is creating new approaches to protein 3D structure analysis and prediction based on the principles of statistical geometry. His particular expertise lies in the field of cheminformatics, a discipline where information and informatics methodologies are applied to storing, managing, exploring and exploiting chemical databases. In layman’s terms, cheminformatics combines chemistry and computer science to aid in the discovery of new drugs.

Research Interests

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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