Small Molecule Computational Scientist | Equity & Hybrid

Boltz; Greater London; Hybrid; GBP 70,000 - 110,000; Full time

Benefits offered by this job

Equity

Hybrid work

Impactful work

Learning budget

Generous holiday

Job summary

Boltz is seeking a Small Molecule Computational Scientist to work at the intersection of computational chemistry, cheminformatics, and machine learning. You will support internal research and external drug discovery programs, building datasets, evaluating models, and developing tooling to interrogate data.

You'll work on small-molecule structures, protein sequences and complexes, and predicted properties, contributing to datasets and model evaluation with collaborations across pharmaceutical

Qualifications

• PhD or equivalent in computational chemistry, cheminformatics, chemical biology, or a closely related field.
• Strong programming in Python with the ability to build scientific tooling beyond off-the-shelf software.
• Deep understanding of small-molecule chemistry, including scaffolds, stereochemistry, tautomer states, and molecular similarity.
• Comfort with protein sequence/structure data and protein-ligand complexes.

Responsibilities

• Develop and apply computational methods to standardise and integrate molecular data across large datasets.
• Analyse model performance, identify failure modes, and guide roadmap decisions.
• Collaborate with internal Research and ML teams and external partners on drug discovery data analysis.
• Turn complex analyses into actionable conclusions for research direction and platform development.

Skills

Python

RDKit

Small-molecule chemistry

Chemoinformatics

Communication skills

Education

PhD or equivalent

Tools

RDKit

Python tooling

Job description

Boltz is seeking a Small Molecule Computational Scientist to work at the intersection of computational chemistry, cheminformatics, and machine learning. You will support internal research and external drug discovery programs, building datasets, evaluating models, and developing tooling to interrogate data.

You'll work on small-molecule structures, protein sequences and complexes, and predicted properties, contributing to datasets and model evaluation with collaborations across pharmaceutical