Computational Chemistry

Research Focus

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.

Accelerating new drug discoveries

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:

  • Simulate interactions between molecules and target proteins to predict binding affinities and identify molecules with therapeutic potential.
  • Virtually screen billions of compounds to identify suitable molecules with the desired protein interactions.
  • Accelerate the design of a larger number of molecules.
  • Predict the pharmacological performance of a molecule in disease models. 

Computational chemistry projects at the IBRI

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:

Staff Snapshot

Mary Mader, PhD

Mary Mader, PhD

Vice President of Molecular Innovation

  • Doctor of Philosophy, University of Notre Dame, 1991
  • Bachelor of Science, The Ohio State University, 1985


Scientists interested in collaborating with the computational chemistry team on research should contact Mary Mader.

Lab Positions

Please reach out to Mary Mader to learn about potential opportunities.