Member of Scientific Staff, Computational Chemistry

About the role

This role involves building computational chemistry capabilities from the ground up for a stealth AI and biology startup. You will own the end-to-end process of translating target molecules into executable synthesis plans for automated lab equipment and establishing standards for chemical identity and registration. You will work closely with synthetic chemists and automation engineers to turn expert judgement into scalable models and workflows.

Responsibilities

• Define and implement rules for chemical identity, structure normalisation, and compound registration.
• Develop and evaluate retrosynthesis planning methods that account for platform-specific constraints and automation capabilities.
• Integrate planning, synthesis, and experimental results to create a feedback loop for model improvement.
• Collaborate with synthetic chemists to distill expertise into computational rules and workflows.
• Manage large-scale synthesis planning across hundreds or thousands of targets to optimize for diversity, cost, and throughput.

Required skills

• Synthetic organic chemistry
• Cheminformatics
• SMILES
• SMARTS
• Retrosynthesis
• RDKit
• Chemical databases
• API integration

Nice to have

• Machine Learning
• AI reaction prediction
• High-throughput experimentation
• Multi-objective optimisation
• ELN
• LIMS
• Production-quality software

Benefits

• 30 days annual leave
• Public holidays
• Pension with 10% employer contribution
• Bupa private health cover

About the Company

Substrate Bio is a stealth startup in AI and biology building infrastructure for data generation. The company focuses on producing high-quality, traceable data to solve fundamental problems in biological research.