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Lilly Research Scientist-Computational Chemistry in Indianapolis, Indiana

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 39,000 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.

Basic Qualifications :

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

Responsibilities :

Do you have an excellent understanding of computational chemistry and cheminformatics methods or experience in utilization of Molecular Dynamics in protein systems? The Discovery Chemistry Research and Technologies (DCRT) organization within Lilly Research Labs is a small molecule drug discovery organization that spans target identification to candidate selection for clinical studies. We are looking to expand our team in several areas. The Computational Chemistry and Cheminformatics (C3) group in DCRT is seeking a skilled computational scientist. You should have demonstrated experience in utilizing computational techniques in small molecule structure-based design, particularly in utilization of free energy methods and molecular dynamics in hypothesis creation. You will be a key driver of interdisciplinary drug discovery project teams and drive utilization of computational chemistry methods in projects. We are an innovative and dynamic team looking to enhance our diverse capabilities in drug discovery. We are committed to one purpose - to make life better.

Some responsibilities in this role:

  • Generate computational models to help direct synthetic strategies, idea generation and prioritization.

  • Use 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, structure searches, docking, molecular dynamics simulations, homology modeling, pharmacophore modeling, free energy perturbation, machine learning, virtual screening and advanced data analytics to solve medicinal chemistry research problems.

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

  • Champion broad utilization of free energy methods across 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 to efficiently perform molecular calculations.

  • Develop a deep understanding and practical, working knowledge of software suites such as MOE, Schrodinger, CHARMM, 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.

Additional Skills/Preferences :

  • Strong foundation in organic chemistry or physical chemistry.

  • Two or more years of academic or industrial experience working in a highly collaborative team.

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

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

Additional Information :

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

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.

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.

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!