CADD Postdoctoral Scientist Full-time NEW

Postdoctoral Scientist

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.

Key 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.

Basic Qualifications

• 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 or visas for this role.

Preferred Qualifications

• 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.

Why Join Lilly EMD C3

• Contribute directly to high priority small-molecule discovery programs.
• Help define scalable, synthesis-aware virtual screening strategies.
• Work in a highly collaborative, multidisciplinary AI-driven environment.
• Access industry-leading compute, data, and experimental platforms.

The position is located at Seaport Innovation Center, Boston. Onsite working model. This position is not permanent. It is for a fixed term position up to a maximum of 4 years.