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Director, Computational Chemistry – Molecule Discovery
Eli Lilly and Company. Apply computational chemistry, virtual screening, cheminformatics, ML/AI, and advanced analytics to target, ligand-binding domain, and mechanism-of-action assessments; library design; hit identification; and hit-to-lead progression .
Tech Stack
Tools & technologiesPythonPyTorchScikit-Learn
About the role
Key responsibilities & impact- Apply computational chemistry, virtual screening, cheminformatics, ML/AI, and advanced analytics to target, ligand-binding domain, and mechanism-of-action assessments; library design; hit identification; and hit-to-lead progression
- Engage with biotech teams, external medicinal chemists, biologists, and internal and external partners to develop screening collections, models, and ligand-design hypotheses
- Guide modern cheminformatics and ML/AI methods for diversity, focused, bridging, fragment, and DEL library design
- Conduct large-data analysis, predictive active-learning modeling, internal and external data mining, hit prioritization and expansion, and ligand- or fragment-based design
- Leverage emerging technologies to prosecute challenging targets and deliver differentiated leads
- Collaborate with TuneLab platform colleagues on predictive model development and hit and lead discovery
- Deliver timely, high-quality data, rigorous analyses, and robust models to project teams
- Learn from and adapt to non-small-molecule modalities such as antibodies and RNA therapeutics
- Provide scientific leadership and strategic guidance across ExploR&D computational chemistry activities
Requirements
What you’ll need- PhD in Computational Chemistry, Cheminformatics, CompBiophysics or a related field, with at least 7 years of relevant research and/or industry experience, or MS with 10+ years industry/academic/research, or BS with 15+ years industry/academic/research experience
- Exceptional record applying computational chemistry, virtual screening, and cheminformatics approaches to target assessment, hit identification and expansion, lead generation, and library design
- Deep scientific expertise in physics-based modeling and ligand- and structure-based drug design
- Strong cheminformatics skills, data analytics, AI/ML modeling, and statistical principles
- Ability to build, sustain, and model a culture of innovation, collaboration, and commitment
- Demonstrated growth mindset and effective collaboration with computational chemistry leaders while maintaining appropriate IP protections
- Ability to identify and champion new technologies for drug discovery
- Strong scientific programming skills; Python essential
- Proven ability to establish and drive collaborations with external biotech teams, medicinal chemists, and scientists from other disciplines
- Ability to communicate effectively with internal and external team members, cross-functional colleagues, and senior leaders
- Curiosity, flexibility, and learning agility for diverse drug discovery challenges
- Experience applying computational methods to RNA, antibody, or ADC research highly valued but not required
- Strong understanding of drug discovery from target assessment through candidate selection, including drug design, medicinal chemistry, and ADME
- Proficiency with cheminformatics toolkits such as RDKit and OpenEye, and machine learning libraries such as PyTorch and scikit-learn
- Fluency with AI coding and research assistants such as Claude Code
- Ability to communicate goals and priorities across computational chemistry teams
- Ability to adjust research priorities as needed
- Proven cross-disciplinary collaboration skills
- Ability to work independently while contributing to a collaborative team
- Strong analytical, documentation, time-management, and multitasking skills
- Self-driven, accountable, hardworking, and guided by data-driven decision-making
- Up to 20% travel associated with the role
Benefits
Comp & perks- Company bonus depending, in part, on company and individual performance
- Company-sponsored 401(k)
- Pension
- Vacation benefits
- Medical, dental, vision and prescription drug benefits
- Flexible benefits, including healthcare and/or dependent day care flexible spending accounts
- Life insurance and death benefits
- Time off and leave of absence benefits
- Well-being benefits, including employee assistance program, fitness benefits, and employee clubs and activities
- Employee resource groups and support networks