Director / Sr. Director of Computational Chemistry for 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. Location: Boston, Indianapolis, Louisville, San Francisco, UK, Alcobendas Reports to: AVP Computational Chemistry & Cheminformatics, Early Molecule Discovery, LSMD (Although covered under ExploR&D budget) 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. Lilly Catalyze360 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 TuneLab — Catalyze360 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. Position Summary: 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 identification/modelling, and virtual hit expansion toward novel, efficacious lead molecules. The candidate will also conduct advanced generative and structure-based molecular design and fully leverage the TuneLab drug discovery AI/ML platform and its predictive models. This highly collaborative role requires seamless engagement with Lilly cross-functional partners to create data-driven design hypotheses and models while collaborating to accelerate biotech molecule discovery. Success in this position requires excellent interpersonal skills, a positive can-do attitude, and the ability to thrive in a fluid, fast-paced, and highly interactive team environment. Responsibilities: Lead from the bench by applying state-of-the-art computational chemistry, virtual screening, cheminformatics, ML/AI, and advanced analytics to support target, ligand-binding domain, and mechanism-of-action assessments; library design; hit identification; and hit-to-lead progression across multiple target classes and modalities. Seamlessly engage with biotech teams, external medicinal chemists, biologists, and other internal and external partners to develop workflows that generate optimal screening collections, high-quality models, and testable ligand-design hypotheses, strengthening the ability of Biotech/ExploR&D collaboration teams to deliver differentiated hits and leads. Support joint-team success by guiding the application of modern cheminformatics and ML/AI methods to library design—including diversity, focused, bridging, fragment, and DEL collections—large-data analysis, predictive active-learning models, internal and external data mining, hit prioritization and expansion, and ligand- or fragment-based design. Proactively leverage emerging technologies that can accelerate prosecution of challenging targets and delivery of differentiated, high-quality leads. Cultivate cross-area collaborations with TuneLab platform colleagues to guide and apply transformative approaches for predictive model development and hit and lead discovery. Deliver timely, high-quality data, rigorous analyses, and robust models to joint project teams to accelerate decisions on chemical series and project progression. Demonstrate curiosity and learning agility by learning from and adapting to non-small-molecule modalities, such as antibodies and RNA therapeutics, with the medium- to long-term goal of expanding ExploR&D computational chemistry capabilities into these areas. Provide strong scientific leadership and strategic guidance across all ExploR&D computational chemistry activities to drive data-driven drug discovery. Basic Requirements : PhD in Computational Chemistry, Cheminformatics, CompBiophysics or a related field, with at least 7 years of relevant research and/or industry experience (may include post-doc experience), or MS with 10+ years industry/academic/research, or BS with 15+ years industry/academic/research experience. Exceptional record of applying computational chemistry, virtual screening, and cheminformatics approaches to accelerate target assessment, hit identification and expansion, lead generation, and library design as exemplified through patent contributions and high- impact publications. Additional Preferences: Deep scientific expertise in physics-based modeling and ligand- and structure-based drug design. Strong cheminformatics skills with experience in data analytics, AI/ML modeling and basics of statistical principles. Ability to build, sustain, and model a culture of innovation, collaboration, and commitment. Demonst