Computational Chemist

Eurofins•Saint Charles, MO

4d•Onsite

About The Position

Eurofins Discovery is seeking a Computational Chemist to champion the application of computational sciences, data visualization, bioinformatics, and other data-driven approaches across all stages of drug development. This role will involve building upon the existing team to integrate computational sciences into Hit Finding campaigns, ML/AI-supported drug discovery, and Integrated Drug Discovery Programs. The individual will collaborate with the DiscoveryAI business to support wider AI-based initiatives and provide technical consultation to chemistry and biology experts. Responsibilities include overseeing scientific data governance, developing analytical tools, advancing computational chemistry methods, and performing meta-analyses of diverse datasets. The goal is to drive in silico drug discovery activities and contribute to the discovery of clinical candidates.

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.