CADD Postdoctoral Scientist

Lilly • Indianapolis, IN

1d • Onsite

About The Position

Eli Lilly’s EMD C3 (Computational Chemistry & Cheminformatics) group is seeking a Postdoctoral Scientist to advance Synth(on)-Fragment–based Virtual Screening (SFBVS) for early small-molecule drug discovery. This role focuses on developing synthesis-aware virtual screening workflows that connect fragment-level binding hypotheses to synthesizable chemical space, lowering barriers to synthesis and accelerating hit discovery. The position offers a unique opportunity to work at the intersection of AI, structure-based drug design, fragment chemistry, and synthesis, contributing directly to Lilly’s next-generation virtual screening capability.

Requirements

• PhD in Computational Chemistry, Computer Science, or a related field.
• Strong background in CADD and structure-based drug design.
• Experience with fragment-based drug discovery concepts.
• Proficiency in Python and familiarity with cheminformatics tools (e.g., RDKit).
• Proficiency in DL/ML methods for binding prediction or molecular design.
• Ability to work with large chemical libraries and computational workflows.
• Qualified applicants must be authorized to work in the United States on a full-time basis. Lilly will not provide support for or sponsor work authorization and visas for this role, including but not limited to F-1 CPT, F-1 OPT, F-1 STEM OPT, J-1, H-1B, TN, O-1, E-3, H-1B1, or L-1.

Nice To Haves

• Experience with synth(on)- or reaction-based chemical libraries.
• Familiarity with synthetic accessibility scoring, retrosynthesis, or reaction rule systems.
• Experience collaborating with medicinal chemistry teams.
• Strong collaboration and scientific communication skills.

Responsibilities

• Develop and apply synth(on)-fragment–based virtual screening methods for small-molecule hit discovery.
• Design fragment growth, linking, and merging strategies constrained by real-world synthetic feasibility.
• Integrate structure-based modeling (docking, scoring, ML/DL affinity prediction) with reaction-aware generative designs.
• Prioritize compounds that balance binding potential, chemical diversity, and synthetic accessibility.
• Collaborate closely with medicinal chemists, fragment scientists, and screening teams to enable rapid experimental validation.
• Apply workflows to novel and challenging EMD targets, including difficult or underexplored pockets.

Benefits

• 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 (e.g., healthcare and/or dependent day care flexible spending accounts)
• life insurance and death benefits
• certain time off and leave of absence benefits
• well-being benefits (e.g., employee assistance program, fitness benefits, and employee clubs and activities)

What This Job Offers

• Job Type: Full-time
• Career Level: Entry Level
• Education Level: Ph.D. or professional degree