Structural Bioinformatics and Polypharmacology of Drugs
Rapid growth of high resolution data from genomics, proteomics and other “omics” disciplines and the transition to electronic Rapid growth of high resolution data from genomics, proteomics and other “omics” disciplines and the transition to electronic health records in medicine create great opportunities for computational approaches predict the mechanisms and outcomes. We will focus on molecular structure and pharmacology of drugs. Every small molecule drug or metabolite, including those that were thought or designed to be highly specific, exhibits a substantial poly-pharmacology. Here we present a platform and a panel of several thousand 3D models that predicts proteins, pathways and compound properties.
At the European Molecular Biology Laboratory in Heidelberg he developed internal coordinate mechanics and docking approach (ICM) for modeling and docking with Maxim Totrov. Currently Dr. Abagyan serves on international review panels for Institutes in Switzerland, UK and Hong Kong. His research interests include computational structural biology, new methods for docking and structure prediction, homology modeling and cheminformatics, with a particular focus on modeling and docking screens.