Computational Chemist

At lead

Xpro, we are dedicated to advancing drug discovery with a unique focus on membrane proteins, some of the most challenging yet therapeutically relevant drug targets. Combining cutting-edge structural biology, computational chemistry, and biophysical methods, we drive innovation in small-molecule discovery for our partners and internal projects.

• Apply structure-based drug design strategies to support and guide discovery projects
• Focus on membrane protein targets, leveraging high-resolution structures from cryo-EM and X-ray crystallography
• Perform molecular modeling, docking, and binding free energy calculations to support ligand optimization
• Integrate AI and advanced machine learning methods with structural knowledge to accelerate drug discovery
• Collaborate closely with medicinal chemists, structural biologists, and project partners in a highly interdisciplinary environment

• PhD in Computational Chemistry
• Strong understanding of drug discovery and structure-based drug design of small molecules and excellent knowledge of molecular recognition and protein-ligand binding energetics
• Proficiency in molecular modeling software and computational chemistry tools (e.g., Schrödinger, MOE, Open Eye…)
• Experience with molecular dynamics, docking, and free energy calculations
• Familiarity with quantum mechanics and free energy perturbation methods
• Several years of experience in the pharmaceutical or biotech industry
• Excellent communication skills, both written and spoken
• Ability to manage multiple projects in a dynamic, interdisciplinary environment

• Experience integrating structural biology data (cryo-EM, X-ray crystallography, NMR) into computational workflows
• Knowledge of ADMET, pharmacokinetics, and multi-parameter optimization
• Programming and scripting skills (Python or similar) for data analysis and workflow automation
• Background in bioinformatics
• Previous experience with CRO business models and external collaborations
• Experience in managing IT infrastructure and system administration

• An exciting opportunity to work on cutting-edge drug discovery projects with global partners
• Exposure to the latest structural biology, computational, and biophysical technologies
• Work in a collaborative, dynamic, and innovation-driven environment
• Opportunities for professional growth in an entrepreneurial environment
• Hybrid working model

• Working in a truly multidisciplinary and international team of scientists and experts
• Excellent infrastructure for cutting edge science
• Attractive employment conditions (40‑hour work week and 5 weeks of annual leave)

At lead

Xpro, we believe in fostering a collaborative and inclusive work environment that embraces diversity in all its forms. We actively promote equality of opportunity and welcome applications from individuals of all backgrounds, regardless of gender, race, ethnicity, age, disability, sexual orientation, or any other protected characteristic.