Director, Computational Chemistry - Molecule Discovery

Lilly; Alcobendas; On-site; EUR 173,000 - 302,000; Full time

Job summary

Lilly invites a senior Computational Chemist in Alcobendas, Spain to drive cutting-edge drug discovery within ExploR&D and LSMD. You will apply virtual screening, cheminformatics, and AI/ML to identify and optimize hit‑to‑lead molecules for challenging targets, collaborating across biotech partners and internal teams.

The role requires a PhD in a related field (or equivalent experience), strong Python and toolkit proficiency, and a proven track record in data‑driven drug design and model

Qualifications

• PhD in Computational Chemistry, Cheminformatics, CompBiophysics or related field; 7+ years experience or MS with 10+ years or BS with 15+ years.
• Proven record applying computational chemistry, virtual screening, cheminformatics to accelerate drug discovery.
• Strong programming in Python and experience with cheminformatics toolkits and ML libraries.

Responsibilities

• Lead computational chemistry efforts using virtual screening, cheminformatics, ML/AI for hit identification and lead progression.
• Collaborate with biotech teams and internal partners to design screening libraries and predictive models.
• Develop data-driven design hypotheses and contribute to cross-functional project decisions.
• Mentor junior scientists and provide scientific leadership within ExploR&D and LSMD teams.

Skills

Python programming

Cheminformatics

ML/AI modelling

Communication

Education

PhD in Computational Chemistry or related field

MS in related field with 10+ years

BS in related field with 15+ years

Tools

RDKit

OpenEye

PyTorch

scikit-learn

Job description

Lilly invites a senior Computational Chemist in Alcobendas, Spain to drive cutting-edge drug discovery within ExploR&D and LSMD. You will apply virtual screening, cheminformatics, and AI/ML to identify and optimize hit‑to‑lead molecules for challenging targets, collaborating across biotech partners and internal teams.

The role requires a PhD in a related field (or equivalent experience), strong Python and toolkit proficiency, and a proven track record in data‑driven drug design and model