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Lilly Principal Research Scientist - Structure Based Drug Design - Technical in Alcobendas, Spain

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.

Organization Overview

At Lilly, we serve an extraordinary purpose. We make a difference for people around the globe by discovering, developing and delivering medicines that help them live longer, healthier, more active lives. Not only do we deliver breakthrough medications, but you also can count on us to develop creative solutions to support communities through philanthropy and volunteerism.

The Discovery Chemistry Research and Technologies (DCRT) organization within Lilly Research Labs is a small molecule drug discovery organization with responsibilities spanning from target identification to candidate selection for clinical studies. We are looking to grow our diverse team of scientists. The Computational Chemistry and Cheminformatics (C3) group in DCRT is seeking multiple drug hunting experts with experience applying advanced computational technologies to real-world structure-based drug design (SBDD) applications.


  • Design complex molecules and predict their properties using cutting-edge technologies integrating structural, chemical and biological data

  • Contribute to the strategy and execution of small molecule drug discovery programs, working closely with cross-functional project teams in a matrix environment

  • Lead by example in the application of in silico technologies to small molecule drug discovery programs

  • Champion and promote the use of computational chemistry and cheminformatics methods to expedite the Design-Make-Test-Analyze discovery cycle.

  • Innovate and implement new technologies to accelerate and improve small molecule design

  • Identify and assess emerging computational methodologies, including AI/ML, and contribute to the scientific development direction for the group.

  • Mentor scientific staff and contribute to their scientific and career development.

Basic Qualifications

  • Ph.D. in Cheminformatics, Computational Chemistry, Computer Science, Bioinformatics or related field plus 5+ years of relevant drug hunting experience in a biotech or pharma setting

  • Demonstrated impactful contributions to drug design programs as exemplified by authorship on peer-reviewed publications and/or inventorship on patents/patent applications

Additional Skills/Preferences

  • Examples of impactful contributions to small-molecule drug discovery programs with structure-based drug design, physics-based simulation methods, or ab initio calculations

  • Experience working cross-functionally with colleagues in MedChem, Structural Biology, Pharmacology, ADME/Tox, and other functions

  • High-level proficiency in scripting or programming languages such as Python

  • Proficiency in programming computational workflows in Knime or equivalent

  • Extensive expertise with molecular design software tools

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

  • Ability to work in a Linux/Unix enterprise environment

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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