Structural Bioinformatics and Polypharmacology of Drugs

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. The platform, we call Molscreen, led to the discovery of new targets of several drugs and metabolites and opened newtherapeutic options. It can be used for target discovery, and comprehensive characterization of realistic poly-pharmacology of existing drugs that will be essential in designing patient-specific recommendations for personalized medicine.

Dr. Ruben Abagyan is a Professor at the University of California, San Diego, which he joined in 2009. He received his Master’s degree in molecular physics from the Moscow Institute of Physics and Technology and his Ph.D. in molecular modeling and biophysics from the Moscow State University. 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.