Senior/Staff Scientist, Cheminformatics and Data ScienceDeep 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

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

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

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

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

Mid-Senior level

Employment type

Full-time

Job function

Other

Industries

IT Services and IT Consulting

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