Senior Director, Computational Chemistry — Molecule Discovery

Eli Lilly and Company; South San Francisco (CA); On-site; USD 194,000 - 339,000; Full time

Job summary

Lilly Catalyze360 is expanding its ExploR&D Computational Chemistry team to apply virtual screening, cheminformatics, and AI/ML to support hit identification and lead optimization for small‑molecule targets. The role requires a hands‑on scientist who can work across biotech partners and Lilly teams to accelerate discovery and deliver robust data-driven designs.

The position emphasizes collaboration with TuneLab platform colleagues and cross‑functional partners, delivering high‑quality analyses

Qualifications

• PhD in Computational Chemistry, Cheminformatics, CompBiophysics or related field with 7+ years experience (may include post‑doc).
• Proven record applying computational chemistry and cheminformatics to accelerate drug discovery and lead generation.
• Strong programming in Python; experience with RDKit/OpenEye; ability to collaborate across disciplines.
• Ability to communicate goals and priorities across teams; agile and adaptable.

Responsibilities

• Lead computational chemistry activities including virtual screening, cheminformatics, ML/AI, and analytics for hit-to-lead progression.
• Collaborate with biotech teams and external partners to develop workflows and design hypotheses.
• Apply ML/AI methods to library design, predictive models, and hit expansion.
• Develop cross‑functional collaboration to accelerate biotech molecule discovery and lead development.
• Deliver timely, high‑quality data and models to project teams for decision making.

Skills

Python

Cheminformatics

Machine Learning

Computational Chemistry

Data Analytics

Communication

Education

PhD in Computational Chemistry, Cheminformatics or related field

MS with 10+ years experience

BS with 15+ years experience

Tools

RDKit

OpenEye

PyTorch

scikit-learn

Job description

Lilly Catalyze360 is expanding its ExploR&D Computational Chemistry team to apply virtual screening, cheminformatics, and AI/ML to support hit identification and lead optimization for small‑molecule targets. The role requires a hands‑on scientist who can work across biotech partners and Lilly teams to accelerate discovery and deliver robust data-driven designs.

The position emphasizes collaboration with TuneLab platform colleagues and cross‑functional partners, delivering high‑quality analyses