Cheminformatics companies develop software and analytical tools for storing, searching and interpreting chemical and molecular data. These technologies support compound discovery, medicinal chemistry, materials research and pharmaceutical development.
This category includes companies working on:
Browse 42 UK cheminformatics companies below.
Molecular modelling and cheminformatics software for drug discovery
Chemical Computing Group is a scientific software company developing molecular modelling and cheminformatics tools for drug discovery. Its flagship software supports structure-based design, molecular docking, pharmacophore screening and simulations involving small molecules, peptides and proteins. Researchers use…
Targeting developmentally-silent oncogenic drivers for cancer therapy
Awen Oncology is a Welsh oncology biotechnology company developing first-in-class therapeutics that target cancer-specific proteins derived from developmental genes that are dormant in healthy adult tissue but aberrantly reactivated in tumour cells. The company's platform integrates high-throughput cell and molecular…
Integrated drug discovery CRO specialising in small molecule programmes
Domainex is a contract research organisation providing integrated drug discovery services to pharmaceutical companies, biotechnology firms, patient foundations and academic institutions. The company offers medicinal and computational chemistry, protein expression, assay development and structural biology, supporting…
Scientific laboratory informatics and chemical data management software
IDBS is a scientific informatics software company supporting laboratory workflows, experimental data capture and research data management. Its E-WorkBook Chemistry platform provides chemical structure and reaction representation, stoichiometric calculations, chemical searching and compound registration. Its wider…
Automated chiral chemistry platform for small molecule drug discovery
LCC Technologies is a drug discovery company providing biopharma partners with access to its platform, which combines a proprietary billion-scale virtual chiral library with AI-driven design and automated high-throughput synthesis. The platform delivers stereodefined, sp3-rich building blocks and drug-like compounds…
Scientific informatics and cheminformatics software for R&D
Dotmatics is a scientific informatics software company connecting chemical, biological and experimental data across research and development. Its Vortex platform supports chemical data visualisation, structure-aware analysis and structure–activity relationship exploration. Its wider portfolio includes electronic…
Structural chemistry database and software for drug discovery
The Cambridge Crystallographic Data Centre (CCDC) is a non-profit organisation that curates and distributes the Cambridge Structural Database (CSD), the world's repository of experimentally determined small-molecule organic and metal-organic crystal structures, containing over one million entries. Alongside the…
AI-driven automated flow chemistry platform for chemical process development
SOLVE Chemistry is a contract research and technology company providing AI-powered process development services to pharmaceutical, agrochemical, and specialty chemical manufacturers. Its automated flow chemistry laboratory collects dense kinetic datasets on chemical reactions at speed, training proprietary machine…
Cloud-based informatics platform for drug discovery data management
Collaborative Drug Discovery (CDD) is a software company providing a cloud-based informatics platform for drug discovery research. Its flagship product enables scientists to register compounds, manage bioassay and chemical data, track inventory and capture experiments through an integrated electronic laboratory…
Medicinal and computational chemistry services for drug discovery
Sandexis Medicinal Chemistry is a specialist consultancy providing medicinal and computational chemistry services for small-molecule drug discovery. Its scientists support hit identification, molecular design, virtual screening, docking, chemical database interrogation, project evaluation and lead optimisation.…
Integrated outsourced drug discovery and development platform
RxCelerate is a contract research organisation providing fully integrated drug discovery and development services to pharmaceutical and biotech companies. Based at Babraham Research Campus, the company offers end-to-end programme delivery spanning computational design, antibody discovery, medicinal chemistry, in vitro…
AI platform engineering molecular glue drugs for undruggable targets
Ternary Therapeutics is a preclinical-stage biotechnology company developing an AI-driven platform for the rational design of molecular glue therapeutics. Molecular glues are small molecules that induce proximity between two proteins, enabling targeted degradation or modulation of disease-driving targets that lack…
Integrated drug discovery CRO from target to clinical candidate
Sygnature Discovery is a UK-headquartered integrated drug discovery contract research organisation. Operating from sites in Nottingham, Alderley Park, and Glasgow, the company provides end-to-end drug discovery services spanning target identification, medicinal chemistry, in vitro bioscience, structural biology,…
In silico software and AI for small molecule drug discovery
Optibrium is a software company providing integrated computational platforms for small molecule design, optimisation and data analysis across preclinical drug discovery. Its tools support compound property prediction, multi-parameter optimisation, AI-driven data analysis, de novo design, and structure-based modelling,…
Cheminformatics software for chemical search and drug discovery
NextMove Software is a scientific software company developing cheminformatics tools for pharmaceutical, chemical and biotechnology research. Its applications search molecular structures, extract chemical names and reactions from patents, and analyse electronic laboratory notebook records. The company also supplies…
AI and quantum-chemical platform for small-molecule drug design
Tres Alchemix is the UK subsidiary of a Japanese biotechnology company developing an AI-driven drug-design platform for small-molecule therapeutics. The platform integrates quantum-level chemical calculations with AI models trained on biochemical and pharmacological datasets to predict the efficacy and safety of novel…
Chemical structure software and cheminformatics platforms
Chemaxon is a cheminformatics software company developing tools for chemical structure drawing, molecular property prediction, structure searching and compound registration. Its technologies support medicinal chemistry, molecular design and chemical data management across pharmaceutical, biotechnology and other…
AI platform for pharma drug discovery workflows
DaltonTx is a technology company building adaptive AI-enabled discovery platforms for the pharmaceutical industry. Its disease- and modality-agnostic platform integrates into pharma, biotech and CRO workflows, supporting both small molecule and biologics discovery through a self-learning system that improves with…
Integrated contract drug discovery from Cambridge and India
o2h is a contract research organisation operating an integrated drug discovery platform from Cambridge, UK, and Ahmedabad, India. Core services span medicinal chemistry, biology, DMPK, and non-GMP scale-up, supporting hit-to-lead optimisation through to IND-enabling studies. The company works across small molecule,…
AI-driven discovery of fungal natural product therapeutics
Novogaia is a biotechnology company using machine learning and analytical chemistry to discover drug-like molecules from fungi. Its Gaia-01 model predicts molecular structures from mass spectrometry data, enabling researchers to characterise natural compounds and identify chemical starting points for drug discovery.…