Senior/Staff Scientist, Cheminformatics & Data Science

Deep Origin is seeking a Senior or Staff Scientist with strong expertise in cheminformatics, machine learning, and drug discovery to join a groundbreaking initiative funded by ARPA-H. This is a rare opportunity to help define and deploy scalable computational models for predicting protein-ligand binding, enabling next-generation therapeutics.

You'll work with a multidisciplinary team of scientists and engineers to lead ligand- and structure-based modeling efforts, contribute to data curation, and develop high-performing predictive models that accelerate molecular design.

Requirements

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• Ph.D. in cheminformatics, computational chemistry, chemical biology, or a related field;
  
• 2+ years of industry experience in drug discovery or pharmaceutical data science;
  
• Deep familiarity with protein-ligand interactions, protein structure handling, and ligand representations;
  
• Strong proficiency in Python, with hands-on experience using RDKit, scikit-learn, PyTorch, or similar frameworks;
  
• A strong foundation in ML model development, validation, and interpretability.
  

Nice to have

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• Experience working with DNA-encoded libraries datasets, including data quality control and preprocessing;
  
• Exposure to protein structure analysis, scoring functions, or ligand docking workflows (e.g., AutoDock Vina);
  
• Familiarity with cloud platforms (AWS, GCP) and workflow orchestration tools.
  

Responsibilities

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• Design, curate, and process diverse chemical and biological datasets (ChEMBL, BindingDB, RCSB PDB, UniProt, etc.);
  
• Build and evaluate ligand-based ML models (e.g., QSAR) using methods like gradient-boosted trees, neural nets, and graph neural networks (GNNs);
  
• Incorporate structural features of proteins and ligands into affinity prediction workflows;
  
• Collaborate closely with medicinal chemists, biologists, and data scientists to support data-driven discovery decisions;
  
• Plan and organize work to meet key deadlines and milestones; coordinate with collaborators to ensure integration with broader project efforts;
  
• Communicate effectively within Deep Origin and with external partners, regularly sharing updates on progress, blockers, and decisions;
  
• Clearly communicate model performance, limitations, and insights to both technical and non-technical teams.
  

Why Join Deep Origin

Deep Origin builds cloud-native tools for scientists working on the frontiers of biology, chemistry, and computation. We are mission-driven and deeply collaborative; your work will directly impact how therapeutics are discovered and optimized. As part of this ARPA-H initiative, you’ll have the opportunity to operate at the cutting edge of scientific infrastructure and translational impact.

We offer

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• A remote-friendly environment (with hubs in the US and Armenia);
  
• Competitive compensation and equity packages;
  
• Flexible schedules;
  
• A culture that encourages curiosity, autonomy, and creative problem-solving.
  

Apply now and help accelerate the future of therapeutic discovery.

Seniority level

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• Mid-Senior level
  

Employment type

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• Full-time
  

Job function

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• Other
  

Industries

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• IT Services and IT Consulting