Lead Computational Chemist – Molecule Discovery

BioSpace; Boston (MA); On-site; USD 194,000 - 339,000; Full time

Benefits offered by this job

401(k) plan

Medical, dental, vision benefits

Paid time off

Job summary

Lilly is seeking a senior Computational Chemist in Boston to apply state-of-the-art computational chemistry, virtual screening, and AI/ML to support hit discovery and lead optimization within ExploR&D and LSMD. You will work closely with biotech partners and internal teams to design, model, and prioritize chemical series for therapeutic targets.

The role requires a PhD in Computational Chemistry or related field with 7+ years of experience (or MS with 10+; BS with 15+), strong Python expertise,

Qualifications

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

Responsibilities

• Lead computational chemistry efforts for hit discovery and lead optimization across multiple target classes.
• Collaborate with biotechs, medicinal chemists, and cross-functional teams to design experiments and interpret data.
• Develop and apply AI/ML models and predictive methods to guide design decisions.

Skills

Python programming

RDKit

OpenEye

ML/AI in chem

Communication

Education

PhD in Computational Chemistry or Cheminformatics

MS with 10+ years experience

BS with 15+ years experience

Tools

RDKit

OpenEye toolkits

Job description

Lilly is seeking a senior Computational Chemist in Boston to apply state-of-the-art computational chemistry, virtual screening, and AI/ML to support hit discovery and lead optimization within ExploR&D and LSMD. You will work closely with biotech partners and internal teams to design, model, and prioritize chemical series for therapeutic targets.

The role requires a PhD in Computational Chemistry or related field with 7+ years of experience (or MS with 10+; BS with 15+), strong Python expertise,