Principal Computational Chemist

Requirements

• Industry Experience: At least 10 years of experience in pharmaceutical, biotech or CRO companies, with a focus on computational chemistry for small molecule drug discovery.
• Deep expertise in structure-based and ligand-based drug design: homology modeling, docking, SAR analysis, virtual screening, pharmacophore design, QSAR, ADMET property modeling, multi-parameter optimization.
• Drug Discovery Contributions: Proven success in advancing compounds from hit identification to pre-clinical candidates.
• Diverse Target Experience: Experience with various targets, including kinases, GPCRs, phosphatases, ion channels, and bromodomains.
• Technical skills
• Strong experience in structure-based drug design and ligand focused techniques such as: Protein homology modeling, small molecule docking and pharmacophore hypothesis generation, virtual screening, structure-activity relationship (SAR) analysis.
• QSAR and ADMET property modeling, multi-property optimization-based compound design, and physics-based methods (FEP, MD, MM/GBSA).
• Familiarity with standard computational chemistry/cheminformatics packages (e.g., RDKit, OpenMM, OpenFE, CCDC).
• Extensive knowledge of structural biology.
• Solid understanding of medicinal chemistry principles and computational methods for optimizing drug properties.
• Ability to analyze chemical data and identify trends using statistical methods to ensure reproducibility and data-driven decision-making.
• Proficiency in Python in Linux/UNIX environments.
• 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).

Additional Information

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. 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/patent stage programs. Collaborations with top Pharma, including a $140M Sanofi deal. World-Class Interdisciplinary Team : work alongside exceptional talent at the intersection of technology and life sciences. Our teams combine deep expertise in AI, physics-based modeling, biology, and medicinal chemistry to push the boundaries of innovation. DeepTech Recognition: AQEMIA is proud to be part of the French Tech 120 and France 2030, highlighting our role as a key player in Europe's DeepTech ecosystem. Prime Location with Flexibility : Our offices are located in the heart of 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

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