Ruben Abagyan

Biography

Structure based prediction of activity of compounds through accurate docking, chemical biology, developing algorithms, benchmarks and parameters for induced fit docking, ligand screening and profiling. The human pocketome and de-orphanization of active chemicals. Green chemistry: Identification of harmful molecules in the environment and food and predicting molecular mechanisms of their toxicity Discovery of dangerous adverse effects of marketed therapeutics via statistical analysis and docking. Developing models for the off-target and anti-target activities. Discovering small molecule inhibitors of protein function, protein-protein interaction, including allosteric inhibitors in collaboration with experimental laboratories. Building detailed atomic models of membrane proteins. GPCRs. Modeling by homology. Ligand-guided modeling. Understanding the structural basis of allosteric GPCR modulators, loop predictions. Designing/grafting protein domains for crystallyzation or therapeutic purposes.

Research Interest

Immunology Cancer Biology Genetics & Genomics