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Gaurav Chopra

The overarching theme of our research is to develop and verify multiscale chemical models of cellular systems for therapeutic discovery by integrating sequence, structure, function, interaction, and systems-based methodologies. Our lab is a hybrid computational and wet-lab to identify drugs by taking into account all possible interactions between biomolecules, namely, interactome based drug discovery. We will focus on designing disease-specific compounds interacting with multiple proteomes and biomolecular interfaces (protein/protein and protein/nucleic-acid interfaces) and identifying compounds that change the fate and proliferation of cell types in vivo by developing structural/chemical signatures of individual cells. Specifically, we will start by repurposing human approved compounds and designing new compounds to perturb the immune system to identify therapeutics for cancer and autoimmune diseases. Developing computational chemistry/biology tools and using physical chemistry principles fuel the research work that we do. The experimental validations of the computational predictions will be done in our laboratory, together with existing and new collaborators. Our lab will make use of high performance computing to generate predictions, use high-throughput robotic set-up for compound screening on cell assays, use molecular biology techniques & sequencing (RNA-seq, ChIP-seq, ATAC-seq etc.), flow cytometry instrumentation as needed to select and test computational and in vitro validated predictions in mice.

Our lab is looking to recruit students at any level who are passionate about basic and translational science (discovering drugs, identify biomarkers for diseases etc.) with the above systems chemistry goal in mind, i.e. analyzing the interactome vs. a few targets for biological and therapeutic discovery. Students in our lab will train in computational chemistry/biology or wet-lab skills or both depending on their interest. We will accept students who are passionate and care deeply about their research ranging from theoretical / computational chemistry work to chemical biology wet-lab bench / mouse work or both. Our lab culture is very open and encourages creativity and persistence to solve problems. Students in our lab will have the opportunity to identify problems they are most interested in solving. We are also open to exploring any disease based on the students' interest. Our goal is to train students into well-rounded scientists so that they can develop an expertise in the lab. In summary, we are looking for smart, talented and passionate individuals so that we can learn from them as much as they learn from us.


  • JDRF Postdoctoral Fellow, 2013 - 2016, University of California, San Francisco Diabetes Center (Jeffrey Bluestone)
  • Postdoctoral Scholar, 2010 - 2013, Stanford University School of Medicine (Michael Levitt)
  • Ph.D., 2010, Stanford University (Michael Levitt)
  • M.S., 2005, Stanford University School of Engineering
  • M.S., 2003, University of California, Irvine
  • B.Tech., 2002, Indian Institute of Technology, Delhi, India


  • JDRF fellowship, 2014
  • Featured interview and article about solute and solvent polarization on, 2011
  • Invited panelist for Critical Assessment for protein Structure Prediction (CASP) refinement category based on top performance worldwide, 2008 - 2012
  • Award at the International Conference on Bioinformatics (InCoB), 2006
  • Graduate Research Fellowship, University of California, Irvine, 2002


Purdue University, West Lafayette, IN 47907 (765) 494-4600

Department of Chemistry, 560 Oval Drive, West Lafayette, Indiana 47907-2084 | Telephone: (765) 494-5200 | Fax: (765) 494-0239

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