Senior Computational Biology / Cheminformatics Scientist

DeepOrigin is a biotechnology company that is redefining how therapeutics are discovered and developed. By combining AI, advanced scientific computing, and molecular simulation, we are creating a next-generation platform that transforms biological insights into actionable discoveries. Our goal is to significantly shorten the drug development timeline - from years to months - while enabling a deeper understanding of the mechanisms underlying diseases.

We are building an integrated ecosystem that combines physics, chemistry, biology, and machine learning to enhance the entire R&D lifecycle — from hypothesis to lead optimization. Supported by visionary leadership and strong funding, DeepOrigin is developing the computational platform for modern science, empowering researchers to work faster, think deeper, and ultimately extend healthy human lifespan.

About the job

We are seeking a highly skilled and motivated Senior Computational Biology / Cheminformatics Scientist to join our dynamic and interdisciplinary team. In this role, you will develop and apply cutting-edge computational tools to accelerate the discovery and optimization of therapeutics. You will work at the intersection of biology, chemistry, and data science, contributing to the design and implementation of our state-of-the-art predictive models, virtual screening pipelines, and molecular dynamics engine for complex biomolecular systems.

You’ll collaborate closely with software engineers, computational biologists, and medicinal chemists to integrate your solutions into our drug discovery workflows, making an impact from hit identification to lead optimization. If you are passionate about pushing the boundaries of molecular modeling, AI-driven design, quantum mechanical calculations, and translational science, this is the role for you.

Requirements

• PhD in Computational Biology, Cheminformatics, Bioinformatics, Computer Science, or related field.
• 5+ years of experience in industry or academic positions focused on drug discovery or molecular modeling.
• Strong proficiency with tools such as RDKit, Amber, OpenMM, Gromacs, Autodock Vina, or comparable molecular modeling and cheminformatics platforms.
• Strong proficiency with scientific computing libraries and tools (e.g., Biopython, Biotitie, MDTraj, MDAnalysis).
• Experience with quantum mechanics (QM) methods (e.g., using ORCA, Gaussian, Psi4, Q-Chem, PySCF, Molpro, etc.)
• Experience with Bash, Python, or other scripting languages used in scientific computing.
• Ability to proactively anticipate problems and resolve challenges independently.
• Good command of English.

Responsibilities

• Develop and apply novel computational workflows for structure-based drug discovery, including virtual screening, docking, MD simulations.
• Design and implement cheminformatics pipelines for large-scale compound library analysis and filtering.
• Analyze protein-ligand and protein-protein interaction networks using both classical and ML-based methods.
• Collaborate cross-functionally with scientists and engineers to translate biological questions into computational models and tools.
• Contribute to internal tool development and the integration of third-party software and databases.
• Stay current with advances in computational drug discovery and propose strategic innovations.

Nice to Have

• Proven track record of publications or impactful project contributions.
• Familiarity with AI/ML techniques and their application in molecular property prediction or generative chemistry.
• Experience working in HPC or cloud-based computing environments.
• Familiarity with Git-based workflow (e.g., GitHub workflow, trunk-based workflow, code review process, etc.).
• Knowledge of the Julia programming language.

What We Offer

• Opportunity to work with an international, distributed team.
• Competitive salary and benefits package.
• A collaborative environment where your input makes a real impact.

Benefits

• Health insurance for you and your family.
• Additional leave days added to your annual paid time off.
• Collaborating with highly experienced professionals.
• Salary with equity, including stock options after probation.