Computational Chemist

At leadXpro, 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.

**Your Responsibility**

We are seeking a talented and motivated Computational Chemist to join our dynamic lead discovery team. In this role, you will:

- 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

**Must-Have Qualifications**
- 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, OpenEye )
- 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

**Nice-to-Have Qualifications**
- 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

**What We Offer**
- 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)