Director​/Sr. Director of Computational Chemistry Molecule Discovery – ExploR&D

At Lilly, the work is demanding because patients are waiting. We unite caring with discovery to help make life better for people around the world, knowing that every decision, every detail, and every day matters. Headquartered in Indianapolis, Indiana, our over 50,000 employees around the globe take on complex challenges to discover and deliver life-changing medicines, strengthen how health is understood and managed, and support the communities we serve.

This is hard, urgent, selfless work—but it’s work worth doing. If you’re driven by purpose and ready to bring your best to work that truly matters for patients, we invite you to join us.

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.

Lilly Catalyze
360 is a comprehensive approach to enabling the early-stage biotech ecosystem by democratizing access to infrastructure, expertise, and resources. Through its interconnected pillars — Lilly Ventures, Lilly Gateway Labs, Lilly ExploR&D, and Lilly Tune Lab — Catalyze
360 strategically removes barriers that traditionally block bold science from becoming life-changing medicines, providing biotechs with flexible combinations of capital, physical lab space, R&D capabilities, AI/ML tools, and decades of enterprise learning.

Lilly ExploR&D is a team of drug discovery and development experts who partner with biotechs from discovery through clinical proof-of-concept, putting Lilly’s industry-leading capabilities behind their missions. We provide flexible support — from strategic consulting to full program execution — making it faster, easier, and more capital-efficient for innovators to transform bold science into life-changing medicines.

The Lilly Small Molecule Discovery group (LSMD) is an internal research organization dedicated to creating molecules that make life better for people. LSMD applies cutting-edge science to unlock new small-molecule approaches for diseases with limited treatment options.

Both Lilly ExploR&D and LSMD are committed to discovering innovative molecules that deliver breakthrough efficacy with the strongest possible safety margins. Their success in external and internal innovation is grounded in a culture of scientific excellence, open collaboration, creative problem solving, and individual accountability.

ExploR&D’s Molecule Discovery Team is expanding its capabilities to partner with small-molecule biotechs at any stage of discovery. To support this effort, the team works closely with Lilly’s LSMD organization and draws on its technical expertise in small-molecule hit-to-lead and lead optimization, including the application of state-of-the-art computational chemistry technologies across innovative targets.

We seek an expert computational chemist with a proven record of applying in silico technologies to discover high-quality hit and lead molecules for difficult-to-drug therapeutic targets. This lead-from-the-bench role requires a dynamic, versatile, hands-on scientist who can quickly adapt to each biotech partner and help advance novel targets and therapeutic hypotheses, regardless of the stage or complexity of the discovery campaign.

In close partnership with the LSMD Early Molecular Discovery Computational Chemistry and Cheminformatics team, the ExploR&D Computational Chemist will apply virtual screening, cheminformatics, and AI/ML technologies to support screening library design, hit…