Computational Chemist

Eurofins•Saint Charles, MO

1d•Onsite

About The Position

Eurofins Discovery is seeking a motivated Computational Chemist to apply computational sciences, data visualization, bioinformatics, and other data-driven approaches to drug development. The successful candidate will join the expanding Drug Discovery Chemistry group, championing computational sciences in Hit Finding, ML/AI-supported drug discovery, and Integrated Drug Discovery Programs. This role involves technical consultation with chemistry and biology experts, scientific data governance, analytical tool development, computational chemistry methods development, and meta-analyses of data. The individual will work closely with the DiscoveryAI business to support wider AI-based initiatives. This position is responsible for representing Computational Chemistry as a subject matter expert, pursuing research projects, implementing novel computational workflows, and supporting a multi-disciplinary team from hit identification to clinical candidate discovery. The role involves contributing to the development and utilization of state-of-the-art computational software, computer-aided drug design, and simulation techniques. Analysis, interpretation, integration, and reporting of research informatics data for internal teams and external clients are key responsibilities. The Computational Chemist will partner with the medicinal chemistry team during lead optimization, applying or developing new tools for data analysis and visualization, and participating in data governance objectives. Providing transparency on project status, potential roadblocks, and new strategies to leadership, while owning accountability for delivering to client needs and timeliness, is essential. Cross-functional support to other departments is also required.

Requirements

Proven track record of impact in drug discovery projects (e.g., contribution to lead identification/optimization, progression of compounds into development)
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
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

Nice To Haves

Leadership or mentoring experience
Strategic thinking in selecting and deploying computational, AI & ML approaches aligned with project goals

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