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About the Role

This role builds our computational chemistry from the start, owning the process from target molecules to synthesis plans executable by automated equipment and managing chemical identity and registration. You will be the first person in this role, shaping its growth and setting standards.

Responsibilities

Own computational chemistry end to end, from target molecules to lab execution plans.
Build computational capability alongside physical synthesis and automation capabilities.
Establish digital representation and identity of compounds, ensuring consistency for registration and planning.
Define synthesis plans for automated execution, considering platform capabilities, constraints, and throughput.
Identify shared chemistry, common intermediates, and building blocks across numerous targets to reduce synthetic strategies.
Connect planning, synthesis, and experimental results to improve future plans.
Establish rules for chemical identity, including structure normalization, validation, and deduplication.
Ingest vendor catalogs and building-block inventories to capture availability, cost, and metadata for planning constraints.
Set up compound-registration workflows and identifiers.
Build platform capabilities and constraints into planning, scoring routes on executability and plausibility.
Add selection across target sets, weighing diversity, value, cost, step count, and throughput.
Connect compounds, reactions, and experimental results to the wider digital chemistry stack.
Set out how results will feed back into route and reaction models.

Requirements

Sufficient grounding in synthetic organic chemistry to translate practical chemical judgment into computational rules, models, and workflows.
Strong cheminformatics skills, including rigorous handling of digital chemical structures, molecular and reaction representations, SMILES and SMARTS, stereochemistry, isomers, salts, tautomers, protonation and charge states, substructure and similarity searching, molecular descriptors, and chemical identity and registration.
Experience with retrosynthesis or computer-aided synthesis planning, developing or evaluating methods.
Computational reasoning about reactions and their feasibility, including transformations, templates, reagents, conditions, selectivity, and supporting reaction evidence.
Ability to plan across many targets, identifying shared chemistry and reducing them to manageable synthetic strategies.
Grasp of trade-offs between route quality, synthetic tractability, compound diversity, value, building-block availability, cost, step count, and throughput.
Experience with RDKit or equivalent cheminformatics tooling.
Comfort working with chemical databases, APIs, and large chemical datasets.
Ability to make decisions with incomplete information, document them, and revise them based on data.
Willingness to lead the computational side of chemistry and shape it from the start.
Ability to learn quickly and adapt to a role that may stretch beyond its initial description.

Skills

Synthetic organic chemistry
Cheminformatics
Retrosynthesis
Computer-aided synthesis planning
Chemical structure representation
SMILES
SMARTS
Stereochemistry
Isomers
Salts
Tautomers
Protonation
Charge states
Substructure searching
Similarity searching
Molecular descriptors
Chemical identity
Compound registration
Reaction feasibility reasoning
Route planning
Data analysis
API integration
Database management
RDKit
Machine learning (ML)
Artificial intelligence (AI)
High-throughput experimentation
Scientific software development
Data pipelines

Location

King's Cross, London

Work Type

Hybrid
Flexible

Experience Level

Founding seat
Early hire

Benefits

30 days of annual leave plus public holidays
Pension with a 10% employer contribution
Bupa private health cover

About the Company

Stealth startup in AI and bio, building infrastructure for data generation.
AI for biology has a data problem; we are building the infrastructure to produce essential data with quality and traceability.
Small and elite team focused on hard problems and laying foundational infrastructure.
Head-down on execution while in stealth mode.

Equal Opportunity

We are an equal opportunity employer.
Hiring decisions are made on merit, scope-fit, and the strength of the working relationship.
Applications are welcome from candidates of any background.