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Lilly Postdoctoral Research Scientist-Computational-FDE in San Diego, California

At Lilly, we unite caring with discovery to make life better for people around the world. We are a global healthcare leader headquartered in Indianapolis, Indiana. Our 35,000 employees around the world work to discover and bring life-changing medicines to those who need them, improve the understanding and management of disease, and give back to our communities through philanthropy and volunteerism. We give our best effort to our work, and we put people first. We’re looking for people who are determined to make life better for people around the world.

The Discovery Chemistry Research and Technology (DCRT) within the Lilly Research Labs is a small molecule organization that spans from target to candidate selection for clinical studies. The Computational Chemistry group in the DCRT organization is seeking a post-doctoral computational scientist. This position will offer a variety of publishable projects based on high quality projects.

We are an innovative and diverse team looking to build on our creativity and capabilities in the computational chemistry area. We strive to discover and create and enable new ways to impact the patients we serve. Come be part of our family!

Do you have demonstrated experience in using computational techniques in structure-based design, and in particular in utilization of free energy methods and molecular dynamics in hypothesis creation? You will be a key driver of interdisciplinary drug discovery and drive this unique research.

This position includes the following responsibilities:

  • Generate computational models to help direct synthetic strategies.

  • Execute experiments using advanced computational techniques to study protein motions, protein-ligand interactions, or protein-protein interactions to understand binding and enable structural design of new molecules.

  • Apply computational techniques such as conformational analysis, QM, structure searches, docking, molecular dynamics simulations, homology modeling, pharmacophore modeling, free energy perturbation, and virtual screening to solve medicinal chemistry research problems.

  • Work as part of a multidisciplinary team of medicinal chemists, structural biologists, biologists, statisticians and toxicologists to provide computational expertise to advance drug discovery projects.

  • Perform large scale data extraction, manipulation, and merging of multiple data sets for statistical analysis and scoring to understand structure activity relationships.

  • Script workflows in various computational software tools to efficiently perform molecular calculations.

  • Develop a deep understanding and practical, working knowledge of computational chemistry software suites such as MOE, Maestro, AMBER, Cresset, Knime, ChemAxon, Macromodel, and Gaussian to apply to computational research.

  • Contribute to the development of desktop applications for medicinal chemists by developing scripts or workflows for efficient use of software and subsequent training of workflows.

Basic Qualifications

  • Ph.D. in Computer Science, Cheminformatics, Computational Chemistry, Bioinformatics or related subject area

Additional Skills/Preferences

  • Academic or industrial experience working in a highly collaborative team. Experience using Molecular Dynamics in protein systems.

  • Strong experience in scripting or programming languages such as Python, Perl, or C/C++.

  • Strong oral and written communication skills, organizational and leadership skills

Additional Information

  • The position is for 2 years with the potential to extend annually up to 4 years.

  • The position may require working in an area with allergens and potentially hazardous materials (PHM) may be used by other scientists.

  • The position may involve occasional travel to other research sites to understand and support global Discovery business.

Lilly is an EEO/Affirmative Action Employer and does not discriminate on the basis of age, race, color, religion, gender, sexual orientation, gender identity, gender expression, national origin, protected veteran status, disability or any other legally protected status.

As a condition of employment with Eli Lilly and Company and its subsidiaries in the United States and Puerto Rico, you must be fully COVID-19 vaccinated and provide proof of vaccination satisfactory to the company. If you would like to request an accommodation for medical or religious reasons, you may do so at

At Lilly we strive to ensure our employees are part of a team that cares about them and our shared purpose of making life better for those around the world. How do we do this? We continue to look for ways to include, innovate, accelerate and deliver while maintaining integrity, excellence and respect for people.​ We hope that you seek to join us on our journey as we create medicine and deliver improved outcomes for patients across the globe!