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Lilly Post doctoral position Computational Chemistry in United States

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 Computational Chemistry and Cheminformatics group at Lilly is seeking a candidate to fill an open postdoctoral position. This position involves an opportunity to apply a combination of graph neural networks, quantum chemistry and empirical models for protein structure determination by NMR in drug discovery. The project will be carried out in collaboration with Lilly's biophysics department, including experts in protein NMR and Hydrogen Deuterium Exchange (HDX) mass spectrometry.


  • Develop novel methodologies to reduced timelines required for protein NMR application in drug discovery projects, including chemical shift prediction and peak assignment using ML/AI techniques.

  • Perform method validation in model systems relevant for drug discovery projects

  • Prepare research manuscripts and scientific presentations for congresses and company meetings.


  • Ph.D. in one of the following research areas: Computational Chemistry, Bioinformatics, Computational Biology, Computer Science, Software Engineering, or related field

  • Excellent communication skills and ability to work in a multi-disciplinary team.

  • Profound understanding of machine learning techniques or prior experience with applying such methods to drug design, chemical property prediction or structural bioinformatics

  • Fluency in programming languages, particularly Python, and deep learning frameworks (e.g. PyTorch, Tensorflow or Deep Graph Library)

  • Advanced GNU Bash/C shell scripting. HPC/GPUs experience (specially with Univa Grid Engine/SGE) will be a plus.

  • Experience in QM calculations and/or NMR or other biophysical techniques will be also a plus.

Eli Lilly and Company, Lilly USA, LLC and our wholly owned subsidiaries (collectively “Lilly”) are committed to help individuals with disabilities to participate in the workforce and ensure equal opportunity to compete for jobs. If you require an accommodation to submit a resume for positions at Lilly, please email Lilly Human Resources ( ) for further assistance. Please note This email address is intended for use only to request an accommodation as part of the application process. Any other correspondence will not receive a response.

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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!