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Lilly Principal Research Scientist - Computational Chemistry - 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.

Eli Lilly and Company is a global organization comprised of over 35,000 employees united around the common purpose of bettering human health and improving people’s lives. Since its inception in 1876, Lilly has always striven to be at the forefront of science with those goals in mind. To that end, Lilly consistently invests heavily in research and development, allocating over $7 billion annually and nearly a quarter of its workforce to discovery efforts. As part of our unwavering commitment to cutting-edge R&D, Lilly is building a world-class computational organization to revolutionize how medicines are invented.


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 artificial intelligence (AI), machine learning (ML), data analytics and/or cheminformatics to advance small molecule drug discovery projects.

Some key responsibilities:

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

  • Champion and promote the use of cheminformatics, data analytics and AI/ML methods to expedite the Design-Make-Test-Analyze discovery cycle.

  • Algorithm/workflow development, deployment and application in a global, multi-site Linux environment including cloud computing.

  • Implement scripts and/or visual programming workflows to automate data and compute intensive in silico design tasks.

  • Work cross-functionally with colleagues in Medicinal Chemistry, Structural Biology, Pharmacology, ADME/Tox, IT and other functions within interdisciplinary drug discovery teams.

  • Identify and assess emerging computational methodologies and contribute to the scientific development direction for the group.

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 small-molecule drug discovery programs as exemplified by authorship on peer-reviewed publications and/or inventorship on patents/patent applications

Additional Skills/Preferences

  • Expertise in applying artificial intelligence and/or machine learning in the context of small-molecule drug discovery programs

  • Experience with AI/ML toolkits such as PyTorch and Tensor Flow

  • Expertise in cheminformatic data analysis and large-scale data handling

  • Hands on experience in use of issue tracking tools, source control, and build management.

  • High-level proficiency in scripting or programming languages such as Python, C++ 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.

Lilly 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!