Senior Cheminformatics Engineer

Senior Cheminformatics Software Engineer About Ten
63 Therapeutics

Ten
63 Therapeutics is focused on improving human health by developing better, more durable therapeutics against cancer and some of the world's most lethal diseases. We are leveraging our proprietary in silico platform BEYOND to generate novel therapeutics to hit previously undruggable targets. We're pioneering an engineered approach to drug discovery by scaling quantum simulations and fusing them with generative chemistry to tackle previously undruggable, high-impact targets.

Our team of pioneering scientists, engineers, drug hunters, and quantum chemists values passion, teamwork, out of the box thinking and determination to solve even what seems impossible. We embrace diversity and are committed towards inclusion.

We are seeking an exceptional Senior Scientific Software Engineer to join our team of pioneering scientists, engineers, drug hunters and quantum chemists. This role is for a builder: someone fluent in cheminformatics and computational chemistry whose primary craft is software engineering. You will take programs that begin life as notebooks and one-off scripts and turn them into tested, versioned, documented production systems that our drug hunters depend on every day.

You will own the software layer of our BEYOND platform — the cheminformatics libraries, workflow orchestration, data models, APIs, and internal tools that let computational and medicinal chemists work at scale without babysitting infrastructure.

A significant part of this role is making powerful computational methods feel obvious to the scientist using them. If you have designed interfaces for molecular modeling software — the 3D viewers and structure-based design environments that chemists live in, such as PyMOL, ICM from Mol Soft, Maestro, MOE, or an in-house equivalent — we are especially interested in talking with you.

• Own the cheminformatics core: the production Python behind molecular standardization, descriptors and fingerprints, filtering, conformer generation, docking, and property prediction — along with the tests, CI, packaging, profiling, and release discipline that keep it dependable as it grows
• Turn methods into products: work with computational chemists, quantum chemists, and ML scientists to move a prototype from notebook to versioned, documented service with a clean API and real users, acting as the technical bridge that keeps tradeoffs legible to engineers and chemists alike
• Run chemistry at scale: orchestrate high-throughput workflows across SLURM and cloud — submission, monitoring, checkpointing, retries, provenance, cost — on top of data models for compounds, structures, conformer ensembles, poses, trajectories, interaction fingerprints, and assay results that stay reproducible months after the run
• Build what chemists actually touch: internal web applications and interactive 3D visualization for pose and structure inspection, protein-ligand interactions, and SAR triage, designed so a medicinal chemist gets the answer without learning the pipeline
• Keep the platform observable and pleasant to work in: logging, metrics, and alerts that catch a failing job before a chemist does, plus the CLIs, project templates, and documentation that lower the cost of good science for everyone else on the team

• MS or PhD in Computational Chemistry, Chemistry, Chemical Engineering, Computer Science with a chemistry focus, Bioinformatics, or a related field — or a BS with equivalent industry experience — plus 5+ years building and maintaining scientific software that other people rely on in production
• Expert-level Python and the design judgment behind it: interfaces others can build on, sane…