- Molecular Therapeutics
- School of Pharmacy
- UNC-Chapel Hill
- 100K Beard Hall
Area of Interest
Dr. Tropsha's research interests are in the broad areas of Computer-Assisted Drug Design, Cheminformatics, and Structural Bioinformatics. His specific research focus is on the development of highly efficient and accurate algorithms for Quantitative Structure-Activity Relationship (QSAR) and protein structure based virtual screening approaches and their application to multiple experimental systems. We have developed several novel ligand based and structure-based virtual screening workflows to search for novel anti-cancer agents. We are currently working to apply our computational workflows to several targets of primary interest to LCCC researchers. Specifically, we are conducting virtual screening of large libraries of commercially available compounds to identify new chemical entities for novel cancer targets at LCCC such as ACK1, MER kinase, Histone methyltransferases, Histone deacetylases and Cyclin-dependent kinases. Our recent collaborative studies with Profs Bryan Roth at UNC and Alan Kozikowski at UIC led to the discovery of novel inhibitors of HDAC1. The small molecule hits could be used as lead compounds for drug discovery as well as employed as chemical probes to investigate the biological mechanisms underlying tumorigenesis and metastasis. Major chemical databases of commercially available compounds such as NCI, Maybridge, ChemDiv, ZINC, SureChem and PubChem as well as many target-based focused libraries are used for virtual screening as sources of potential computational hits. Drug-like properties are computed using well-developed algorithms and validated models developed in our laboratory are employed to raise the success rates in the next steps of drug development. Although our workflows are generic and applicable to a large variety of drug targets, the focus on those targets studied by our colleagues within an arms length enable an immediate impact on research at LCCC.
Dr. Tropshas research and programs have been supported by grants from the National Institutes of Health, National Science Foundation, Environmental Protection Agency, UCRF, and industry. Currently, Dr. Tropsha serves as the Principal Investigator on three research grants from NIH, a project PI on the Environmental Bioinformatics Center and Computational Toxicology Center grants from EPA as well as a co-investigator on several other grants.
Awards and Honors
Graduated summa cum laude, Moscow State University, 1982.
Recipient of 1992 Tripos Inc. Academic User of the Year Award.
Recipient of 1993 Chairman's Award, NC Section of the American Chemical Society; Assoc. Chair, International Cheminformatics and QSAR Society.