7 of 7 Cheminformatics Jobs in the UK

medicinal chemistry principles, and the ability to translate diverse assay readouts into biologically relevant design hypotheses. Strong Python and at least one core cheminformatics toolkit (e.g. RDKit, OpenEye); real experience inside the drug-discovery loop (SAR, MPO, DMTL cycles, library enumeration); comfort with GPU-accelerated simulation and cloud/ ...

CASP), or reaction‐condition/yield prediction. Working knowledge of how ML fits into a drug‐discovery or materials‐design workflow, plus familiarity with cheminformatics tooling (e.g. RDKit, OpenEye) — or willingness to pick these up. MLOps fluency: experiment tracking, data versioning, model serving, and observability of deployed models. A visible ...

building and training foundation models for chemical reactivity with a variety of data modalities. You'll help curate this foundational data corpus by developing cheminformatics and computational chemistry workflows for generating data from combinatorial enumeration, as well as robust data filtering, clustering and validation routines. Computational methods: The team ...

computational backbone for data-driven synthesis in a stealth startup. You will own the end-to-end computational chemistry workflow, connecting synthetic chemistry, cheminformatics, and software with lab automation. You will sit with the chemists and automation engineers, turning expert judgement into repeatable rules, models and workflows, and you will ...

Software Location: Glasgow, hybrid WFH (50/50 split between home and office) Salary: Up to £65,000 DOE KO2's client develops advanced cheminformatics software. Their software helps scientists understand and work better with chemical data. They're looking for an experienced Senior C++ Software Engineer to join their … junior developers as they continue to grow. Key responsibilities Maintain and modernise a legacy C++ codebase, migrating it gradually to modern C++ Implement new cheminformatics algorithms specified by the SMEs Review algorithm specifications for feasibility and clarity before implementation Act as a primary code reviewer, protecting the team's architectural ...

Software Engineer Location: Glasgow, hybrid (50/50 split between home and office) Salary: Up to £65,000 DOE KO2's client develops advanced cheminformatics software that helps scientists understand and work better with chemical data. They're looking for an experienced Rust Software Engineer to join their small, growing … architecture, and mentor junior developers as they continue to grow. Key responsibilities Design, build and maintain high-performance Rust libraries and services for cheminformatics applications Implement new cheminformatics algorithms specified by the SMEs Review algorithm specifications for feasibility and clarity before implementation Integrate Rust components with the existing C++ codebase ...

from the molecules someone wants made to the plan the lab executes. The role sits at the interface between synthetic chemistry, cheminformatics and software, and lab automation, and you will build the computational capability alongside the physical synthesis and automation capability from an early stage. The role is embedded with … speak the language of synthetic chemists, draw out and distill their expertise, and translate practical chemical judgement into computational rules, models and workflows. Strong cheminformatics, particularly the rigorous handling of chemical structures in digital form, including molecular and reaction representations, SMILES and SMARTS, stereochemistry and isomers, salts, tautomers, protonation ...