Research Summary

Dr. Abagyan’s research focuses on the development of novel technologies for structure based drug discovery and optimization, structural systems biology for target finding and protein modeling. The lab screens specific biomedical targets to discover new drug leads, and validate them experimentally. The applications include cancer, neurodegeneration, parasitic, viral and endocrine diseases. To extend the reach of docking we model alternative functional states and allosteric pockets of the kinases, GPCRs and Nuclear Receptors. We derived comprehensive sets of ligand pockets (the Pocketome) competing for ligands and metabolites in different organisms. These data are used for target identification and multi-target pharmacology profiling. We dock drugs, leads and environmental chemicals to the ‘anti-target’ models to predict endocrine disruption and other adverse effects. We also identify new promising uses of existing drugs on the basis of the multi-target pharmacology.

Potential Collaborative Programs

  • In silico screening of billions of compounds for binders to a molecular target, structure-based lead discovery and optimization, finding covalent or non-covalent inhibitors with a particular multi-target profile. Current therapeutic areas: oncology, neurodegenerative, psychiatric and neurological diseases, autoimmune disease, viral, bacterial, or eukaryotic parasitic infectious pathogens
  • Finding molecular targets of an active compound by docking to Pocketome-encyclopedia
  • Machine-learning models for pharmacological outcomes and molecular targets, predicting multi-target pharmacology and adverse effects of drugs and environmental chemicals