Computational Chemist

AQEMIA; Paris; Sur place; EUR 50 000 - 80 000; Plein temps

Résumé du poste

AQEMIA in Paris is seeking a Computational Chemist to drive AI-driven drug discovery workflows. This role focuses on executing and monitoring virtual screening operations and addressing operational bottlenecks for greater autonomy and efficiency.

The ideal candidate will possess a strong background in computational chemistry, experience in virtual screening workflows, and proficiency in Python. Join a pioneering team dedicated to innovating new drug candidates.

Qualifications

• Strong background in computational chemistry or related fields.
• Experience with structure-based virtual screening workflows.
• Ability to independently assess protein structure quality.
• Strong working knowledge of Python and scientific scripting.
• Comfortable working in Linux environments.

Responsabilités

• Own the execution and monitoring of QEMI virtual screening campaigns.
• Select and prepare appropriate protein structures.
• Run and interpret screenability assessments.
• Apply compound filtering and selection workflows.
• Troubleshoot under-performing runs and identify improvements.
• Partner with engineering and platform teams to standardize processes.

Connaissances

Computational chemistry

Cheminformatics

Computer-aided drug design (CADD)

Python

Linux environment

Chemical data handling

Description du poste

About AQEMIA

AQEMIA is a drug invention company dedicated to creating entirely new medicines to address major unmet medical needs.

At the core of our mission is QEMI, our proprietary molecule‑invention platform, which uniquely combines cutting‑edge science with advanced technology. Powered by physics‑based modeling, statistical mechanics, and generative AI, QEMI allows our teams to design novel drug candidates from first principles.

What makes AQEMIA different is our commitment to true innovation: our research is dedicated to the invention of new molecular entities, not the refinement of existing ones. We focus on inventing never‑before‑seen molecules and advancing them into a growing pipeline of proprietary programs and strategic partnerships with leading pharmaceutical companies.

Our most advanced preclinical programs are currently in vivo optimization, targeting diseases still waiting for effective treatments, offering our teams the opportunity to work on science that can make a real difference in people’s lives.

For more information, visit AQEMIA.com, our WTTJ Page, and our LinkedIn.

About Our Team

AQEMIA brings together a diverse, multidisciplinary team of 80+ professionals based in Paris and London. Our scientists and engineers, including chemists, physicists, machine learning experts, and software engineers, work side by side to push the boundaries of early‑stage drug discovery.

This close collaboration across disciplines is central to our approach, enabling us to tackle complex scientific challenges from first principles and translate cutting‑edge ideas into novel therapeutic candidates. At AQEMIA, team members are encouraged to contribute their expertise, learn from one another, and play an active role in shaping the future of drug invention.

The Role

AQEMIA is building a new generation of AI‑driven drug discovery workflows, and this role is critical to scaling the speed and reliability of our pre‑program screening operations. As Computational Chemist – Pre‑Programs, you will own the end‑to‑end execution and monitoring of QEMI virtual screening and hit expansion campaigns, from structure selection and target preparation to active hit selection. This role exists to remove operational bottlenecks that currently depend on build‑team capacity, enabling pre‑programs to progress with greater autonomy, consistency, and throughput.

You will combine scientific judgment, operational ownership, and hands‑on problem solving to ensure screening campaigns are delivered with high quality and reproducibility across all active pre‑programs. Beyond execution, you will play a key role in identifying why runs succeed or fail and translating those learnings into actionable feedback for platform and product teams. Within 12 months, success in this role will mean a standardized, resilient, and scalable screening workflow that accelerates AQEMIA’s ability to identify high‑quality hits across multiple discovery programs.

Responsibilities

• Own the end‑to‑end execution and monitoring of QEMI virtual screening and hit expansion campaigns across all active pre‑programs.
• Select and prepare appropriate protein structures based on target biology, binding site context, and program objectives.
• Run and interpret screenability assessments, configure workflows, and coordinate screening execution with compute and engineering teams.
• Apply compound filtering and selection workflows, ensuring compounds meet registration, traceability, and screenability standards.
• Active contributor to pre‑programs prioritisation strategy by doing retrospectives of the screens and identifying areas of improvement.
• Troubleshoot under‑performing runs and identify structural, methodological, or operational improvements to increase hit quality and workflow reliability.
• Partner with engineering and platform teams to standardise, document, and progressively automate the run process as the platform evolves.
• Maintain robust operational documentation and backup processes to ensure continuity and resilience across team changes and scaling needs.

Qualifications

• Strong background in computational chemistry, cheminformatics, or computer‑aided drug design (CADD).
• Experience with structure‑based virtual screening workflows, docking, scoring, and hit triage.
• Ability to independently assess protein structure quality and make scientific decisions on structure selection and screening strategy.
• Strong working knowledge of Python and scientific scripting workflows, including troubleshooting and modifying existing pipelines.
• Comfortable working in Linux environments and with command‑line tools, configuration files, and automated workflows.
• Familiarity with chemical data handling and compound registration workflows, including SMILES and RDKit.
• Minimum 6 years of relevant experience in computational chemistry or related scientific fields.

Nice‑to‑Have

• Experience supporting early discovery or preclinical drug discovery programs in biotech or pharma.
• Familiarity with protein folding methods and structure prediction workflows.
• Understanding of medicinal chemistry concepts such as drug‑likeness, developability, and ADMET.
• Experience contributing operational insights into platform or product improvement roadmaps.
• Prior experience scaling or standardising scientific workflows across multiple programs.

We currently only offer visa sponsorship for roles based in our Paris location.

We may use artificial intelligence (AI) tools to support parts of the hiring process, such as reviewing applications, analysing resumes, or assessing responses. These tools assist our recruitment team but do not replace human judgment. Final hiring decisions are ultimately made by humans. If you would like more information about how your data is processed, please contact us.