Advance drug discovery projects using cutting-edge computational chemistry, computer-aided drug design, and machine learning techniques (including new modalities, biologics, and chemical tools) Develop, implement, and apply property prediction methods and AI approaches based on chemical and biological data (in vitro and in vivo) Apply your expertise in physics-based calculations, including quantum mechanics and molecular dynamics simulations, and contribute to the development and evaluation of computational models and methods Present complex scientific results clearly to interdisciplinary audiences, guide experimental planning, and contribute to strategic project decisions Mentor and develop less experienced team members Enhance our scientific excellence and external visibility through publications and engagement with the broader scientific community in Berlin and beyond PhD in computational chemistry, cheminformatics, chemistry, or related discipline Experience in computational drug design, preferably in an industrial setting, enabling close collaboration with medicinal chemistry, structural biology, screening, pharmacology, and pharmacokinetics teams Profound expertise in a broad spectrum of computational chemistry techniques applied to drug discovery, including structure- and ligand-based design, protein modeling, molecular dynamics (with advanced analyses), free energy calculations, and machine learning Solid understanding of medicinal chemistry fundamentals, including physiochemical and ADME properties and their impact on molecule quality and progression Expert knowledge of CADD software packages and modern molecular modeling techniques Experience with Python scripting and KNIME workflows is a plus Excellent presentation skills and ability to thrive in a dynamic, interdisciplinary team environment Working proficiency in spoken and written English Independent work attitude with excellent teamwork, reliability and flexibility A permanent contract and an attractive salary package including a variable bonus payment Flexible working hours including a modern workplace and the option of working from home (mobile working) 30 days annual leave Company pension scheme Extensive health prevention offers Comprehensive introduction and individual training and development BVG job ticket and free parking spaces directly on-site A dynamic, future-oriented and employee-oriented company, with room for growth and your own ideas Interdisciplinary, agile teams with flat hierarchies Work on products and services with high social impact