Senior Computational Chemist — AI-Driven Drug Discovery

Eurofins; Saint Charles (MO); On-site; USD 140,000 - 190,000; Full time

Benefits offered by this job

Excellent benefits (medical, dental, +

401(k) with company match

Paid vacation and holidays

Life and disability insurance

Job summary

Eurofins Discovery is seeking a Computational Chemistry leader to champion ML-driven drug discovery across hit finding and lead optimization. You will work with biology and chemistry teams, build and benchmark workflows, and push innovative AI-enabled strategies.

This role requires strong data governance, mentorship, and cross-functional influence in a fast-paced environment. Joining Eurofins Discovery means contributing to integrated programs, delivering analyses and designs backed by rigorous

Qualifications

• Proven track record of impact in drug discovery projects.
• Strong understanding of medicinal chemistry principles and the ability to translate computational insights into actionable design hypotheses.
• Experience with ligand-based design approaches (e.g., QSAR, similarity searching, conformational analysis).
• Knowledge of free energy methods (e.g., FEP, MM-GBSA) and their practical application/limitations.
• Experience handling and curating large chemical and biological datasets (data quality, standardization, reproducibility).
• Familiarity with modern AI/ML approaches in drug discovery (e.g., deep learning, generative models) and their appropriate use cases.
• Ability to design, validate, and benchmark computational workflows rather than only applying existing protocols.
• Strong statistical thinking and understanding of uncertainty, validation strategies, and model performance metrics.
• Experience working in cross-functional teams (medicinal chemistry, biology, DMPK) and communicating results to non-experts.
• Good software engineering practices (version control, reproducible pipelines, documentation).
• Exposure to ADMET prediction tools and integration into design cycles.
• Ability to critically assess experimental data (SAR, assay variability) and integrate it into modeling efforts.
• Leadership or mentoring experience.
• Strategic thinking in selecting and deploying computational, AI & ML approaches aligned with project goals.
• Proven ability to successfully influence cross-functionally and to be sought after as a technical expert within the computational sciences applied to drug development domain.
• Travels to other Eurofins facilities is required.

Responsibilities

• Represent Computational Chemistry as the subject matter expert for nonclinical research and development.
• Independently pursue research projects, implement novel computational workflows and support a dynamic multi-disciplinary team focused on moving projects from the hit identification stage to the discovery of clinical candidate.
• Contribute to the development, implementation and utilization of state-of-the-art computational software, computer aided drug design and simulation techniques to help drive in silico drug discovery activities.
• Responsible for the analysis, interpretation, integration and reporting of research informatics data generated with internal teams and external clients.
• Partner with and support medicinal chemistry team during lead optimization related activities such as docking and scoring of the molecules from rational drug design.
• Apply or develop new tools or data-mining techniques for integrative analysis and visualization of large data sets.
• Participate in data governance objectives working closely with IT and the laboratory teams.
• Provide transparency and regular communication on project status, potential roadblocks for execution, and new strategies with Drug Discovery Chemistry leadership.
• Owns the accountability and responsibility of delivering to client needs and timeliness.
• Provides cross-functional support to other departments as required.

Skills

Drug discovery impact

Medicinal chemistry

Ligand-based design

Free energy methods

Data curation

AI/ML in drug discovery

Computational workflows

SAR analysis

Statistical thinking

Cross-functional teamwork

Software engineering

ADMET tools

Data interpretation

Mentoring

Strategic thinking

Influence cross-functional

Travel

Education

Job description

Eurofins Discovery is seeking a Computational Chemistry leader to champion ML-driven drug discovery across hit finding and lead optimization. You will work with biology and chemistry teams, build and benchmark workflows, and push innovative AI-enabled strategies.

This role requires strong data governance, mentorship, and cross-functional influence in a fast-paced environment. Joining Eurofins Discovery means contributing to integrated programs, delivering analyses and designs backed by rigorous