Job SummaryWe are seeking a highly motivated Cheminformatics/Computational Chemistry Scientist to design, evaluate, and build end-to-end small molecule computational workflows within the TuneLab platform. This role requires strong hands-on expertise in state-of-the-art computational methods across the drug discovery pipeline, from virtual screening to lead optimization.
You will work at the intersection of cheminformatics, physics-based modeling, and machine learning, partnering closely with TuneLab software engineering and ML teams to deliver scalable, production-grade workflows.
This is a high-impact role, where you will independently evaluate tools, make build-vs-buy decisions, and deliver robust workflow solutions.
Key ResponsibilitiesEnd-to-End Workflow Development
- Design and implement workflows spanning:
- Virtual screening (ligand-based and structure-based)
- Hit identification and hit expansion
Method Development & Application
- Apply and integrate core computational chemistry and cheminformatics methods, including:
- Ultra-large library search:
- Fingerprint and embedding-based similarity search
- Shape and pharmacophore-based screening
- Reaction-based enumeration
- Fragment-based design and expansion
- QSAR, similarity, clustering, active learning loops
- Structure-based modeling:
- Docking, rescoring, pose prediction, structure-aware search
- Free energy perturbation (FEP) and related approaches
Cross-functional Collaboration
- Machine Learning teams to integrate predictive and generative models
- Software Engineering teams to productionize workflows and ensure scalability
- Scientific stakeholders to align workflows with drug discovery needs
Minimum Requirements- PhD in Cheminformatics, Computational Chemistry, or Medicinal Chemistry
- 2+ years of experience applying computational chemistry methods or tools in small molecule drug discovery, including graduate research
- 2+ years of hands-on experience with physics-based computational methods (e.g., MD, FEP), including graduate research
Additional Skills/Preferences- Demonstrated expertise in structure-based design or ligand-based modeling
- Hands-on experience with computational chemistry tools such as RDKit, Schrodinger Suite, or equivalent
- Strong programming skills in Python
- Experience with docking platforms (e.g., Glide, AutoDock, GOLD)
- Strong understanding of small molecule drug discovery workflows
- Experience screening commercial chemical libraries (e.g., Enamine, ZINC), ideally at ultra-large scale
- Experience with substructure and similarity search, pharmacophore modeling, or reaction- and fragment-based enumeration
- Familiarity with generative or diffusion-based approaches in molecular design
- Experience building scalable computational workflows
Actual compensation will depend on a candidate's education, experience, skills, and geographic location. The anticipated wage for this position is
$168,000 - $246,400
Full-time equivalent employees also will be eligible for a company bonus (depending, in part, on company and individual performance). In addition, Lilly offers a comprehensive benefit program to eligible employees, including eligibility to participate in a company-sponsored 401(k); pension; vacation benefits; eligibility for 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; and well-being benefits (e.g., employee assistance program, fitness benefits, and employee clubs and activities).Lilly reserves the right to amend, modify, or terminate its compensation and benefit programs in its sole discretion and Lilly's compensation practices and guidelines will apply regarding the details of any promotion or transfer of Lilly employees.
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