Principal Computational Chemist

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, without relying on experimental data, 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.

About the Drug Discovery Team

The Drug Discovery Sciences team (~20 people) combines expertise in medicinal chemistry, computational chemistry, biology, and translational science.

Working at the intersection of AI-driven drug design, molecular simulations, and experimental science, the team is responsible for driving scientific excellence across Aqemia’s drug discovery programs and delivering clinical candidates.

They develop and apply innovative methodologies ensuring that scientific insights translate into high-quality therapeutic opportunities.

Partnering closely with Platform, Engineering, and Program teams, they play a critical role in advancing novel small-molecule therapeutics from concept to clinical candidate.

Responsibilities and Qualifications

• Computational Drug Design: Design and optimize small molecules targeting specific therapeutic areas by leveraging the company's drug design engine. Systematically model ADME, toxicity, and selectivity properties.
• Communication: Ability to clearly present and communicate findings to stakeholders at all levels and across functions; ensure conclusions are robust and data-driven, fostering trust and collaboration.
• Technology Application: Apply and validate baseline technologies, including generative AI algorithms and physics-based methods, to accelerate drug discovery.
• Feedback and Improvement: Provide systematic feedback on the platform to drive continuous improvement and enhance capabilities.
• Innovation and Advocacy: Proactively propose and implement new approaches to advance Drug Discovery programs and improve technology for greater accuracy, speed, and scalability.
• Interdisciplinary Collaboration: Collaborate with machine learning engineers, project managers, medicinal chemists, and physicists to push the boundaries of possible discoveries.
• Mentoring and Technical Leadership: Mentor junior computational chemists, lead by example in rigor and reproducibility, and contribute to hiring and team development.

Nice-to-Have

• Prior experience with generative AI methods in drug discovery.
• Experience optimizing or evaluating generative models (assessing chemical diversity, evaluating model-generated molecules for quality/novelty, training/fine-tuning generative architectures).
• Familiarity with co-folding algorithms: experience integrating structural predictions into computational design workflows.

Why Join Us?

At AQEMIA, we work for a mission: joining us means having your own impact on changing the way drugs are discovered, and helping to shape the direction of our fast-growing company and team.

Expanding Drug Discovery Pipeline: Focused on critical therapeutic areas like Oncology, CNS, Immuno-inflammation with in vivo proof-of-concept programs and partnerships with top pharma, including a major Sanofi collaboration.

World-Class Interdisciplinary Team: Work alongside exceptional talent at the intersection of technology and life sciences, combining AI, physics-based modeling, biology, and medicinal chemistry to push the boundaries of innovation.

DeepTech Recognition: AQEMIA is part of the French Tech 120 and France 2030, highlighting our role in Europe’s DeepTech ecosystem.

Prime Location with Flexibility: Offices in Paris and London (King’s Cross), with flexible work arrangements including up to two remote days per week.

Strong Financial Backing: $100M raised from leading European and international investors.