We use leading-edge computer technologies to understand and predict molecule-protein interactions that propel novel drug discoveries.
Scientists at the Indiana Biosciences Research Institute (IBRI) use advanced computer simulations, artificial intelligence and mathematical models to understand, visualize and predict interactions between small-molecular compounds and targeted proteins. This information helps advance the discovery and development of new drug therapies.
The computational chemistry lab at the IBRI is equipped with the latest software, including the Schrödinger Drug Discovery Suite and Collaborative Drug Discovery (CDD) Vault. Our computational chemists use this technology to generate predictive and visual models that help our medicinal chemists design molecules with improved protein-ligand interactions.
Together, our chemists tap the power of computing to make virtual changes to molecules and observe the effects of those changes on screen. This type of advanced computer-aided drug design streamlines drug discoveries, helping our scientists:
Our software capabilities and expertise are available to research partners, as well as innovators and start-up companies that don’t have access to this advanced computer technology.
At the IBRI, our computational chemists are supporting the efforts of physician-scientists at the Indiana University School of Medicine to advance drug discoveries for rare and common diseases, including:
Vice President of Molecular Innovation
Scientists interested in collaborating with the computational chemistry team on research should contact Mary Mader.
Please reach out to Mary Mader to learn about potential opportunities.