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.
AI-ready toxicity datasets for preclinical drug discovery
Biolligence is a biotechnology company developing AI-ready toxicity datasets and predictive tools for the drug discovery industry. The company combines deep learning algorithms with stem cell-derived in vitro models and clinical data to generate mechanistic toxicity information aimed at reducing dependence on animal…
Small molecule drug discovery platform focused on immuno-inflammation
C4X Discovery (C4XD) is a UK drug discovery company developing small molecule drug candidates using its proprietary computational and structural chemistry platform. It applies enhanced candidate molecule design and patient stratification capabilities to generate drug candidates across immuno-inflammatory disease…
AI platform integrating biology, chemistry and automation for drug discovery
Recursion is a clinical-stage biotechnology company using AI and robotic wet-lab automation to industrialise small molecule drug discovery. Its platform integrates phenomics, transcriptomics, proteomics and patient data to identify and optimise drug candidates at scale. Following its acquisition of Oxford-based…
Academic protein informatics and antibody modelling tools
Oxford Protein Informatics Group is a University of Oxford research team led by Professor Charlotte Deane, developing computational methods for protein structures and interactions. Its researchers apply machine learning and bioinformatics to antibody modelling, immunoinformatics, protein engineering and drug…
Contract computational chemistry and molecular design services
CompChem Solutions is a Cambridge-based computational chemistry consultancy supporting pharmaceutical, biotechnology and academic drug discovery programmes. Its services include molecular modelling, virtual screening, chemical library design, cheminformatics, property prediction and hit-to-lead optimisation. Founded…
AI-native virtual scientist platform for drug discovery
Kiin Bio is a software company developing an AI-native platform that integrates virtual scientist agents with laboratory databases, modelling software and analysis tools to streamline drug discovery workflows. The platform coordinates tasks spanning literature review, experimental design, bioinformatics and…
Computational chemistry software and consulting for small molecule discovery
Cresset Biomolecular Discovery is a UK software and consulting company providing computational chemistry solutions for small molecule drug discovery and design. Its patented field technology evaluates molecules using surface properties rather than 2D structural similarity, enabling virtual screening, scaffold hopping,…
AI-powered drug design engine built on AlphaFold technology
Isomorphic Labs is an artificial intelligence company applying frontier AI to drug discovery, built on and beyond the Nobel Prize-winning AlphaFold protein structure prediction system developed at Google DeepMind. Its proprietary drug design engine spans target identification, molecular design, and binding prediction…
Fragment and structure-based drug discovery services
Vernalis (R&D) is a Cambridge-based contract drug discovery organisation specialising in fragment-based and structure-based drug discovery. The company integrates structural biology, biophysics, NMR spectroscopy, DNA-encoded library screening, medicinal chemistry, and computational approaches to identify and progress…
AI-driven rescue and development of failed drug candidates
Ignota Labs is a biotechnology company that identifies, in-licenses and redevelops drug candidates that have failed clinical development due to toxicity. Using deep learning applied to cheminformatics and bioinformatics data, the company resolves the mechanistic basis of safety failures and makes targeted chemical…
Quantum-informed computational design of covalent drug candidates
Axiom Therapeutics is a London biotechnology company using molecular physics and machine learning to design covalent small-molecule medicines. Its computational drug-discovery platform models interactions between reactive compounds and biological targets, helping design selective inhibitors for difficult-to-drug…
Integrated drug discovery services for biotech and pharma
BioAscent is a Scotland-based integrated drug discovery contract research organisation providing science-led services to biotech, pharmaceutical, and academic customers. Operating from the former MSD R&D site in Newhouse, its capabilities span assay development, high-throughput screening, medicinal and synthetic…
Computational chemistry and data informatics for drug discovery
NovaData Solutions is a contract research organisation providing computational chemistry, molecular modelling, and data informatics services to pharmaceutical and biotechnology clients. Its capabilities span the early drug discovery workflow, including target validation, hit identification, lead optimisation, and…
AI-powered molecular design software for medicinal chemists
deepmirror is a software company developing an AI-powered drug design application for medicinal chemists. Its no-code interface integrates generative molecular design with predictive modelling of key drug properties including target affinity, ADMET profiles and solubility, enabling hit-to-lead and lead optimisation…
Cheminformatics workflow and scientific data management software
Informatics Matters is a scientific software company developing cheminformatics platforms and computational workflows for pharmaceutical and biotechnology research. Its Squonk platform enables reproducible computational chemistry workflows, including compound screening and data processing, while Fragnet Search…
AI-driven tRNA synthetase platform for novel small molecule therapeutics
Oxford Drug Design is an Oxford biotech developing small molecule therapeutics using an integrated platform combining aminoacyl-tRNA synthetase biology with proprietary generative AI and machine learning. The platform provides structural biology knowledge, crystallographic data, and novel chemotypes targeting tRNA…
AI-driven robotic chemistry platform for on-demand molecule synthesis
Chemify is a UK deep-tech company that digitises chemical synthesis by combining a proprietary chemistry programming language, robotics, and artificial intelligence. Its platform translates digital molecular designs into physical compounds, drawing on a large curated database of validated chemical reactions to…
Open-source AI models for biomolecular structure and drug design
Boltz is a software and AI company building biomolecular foundation models for drug discovery. Its models predict the three-dimensional structures of proteins and other biomolecules, estimate how strongly small molecules bind their targets, and generate candidate molecules and proteins. Boltz makes models available…
AI-powered drug discovery and repurposing for rare diseases
Healx is a clinical-stage biotech applying AI to drug discovery and repurposing for rare diseases. Its platform analyses drug and disease data at scale to identify novel treatment relationships, enabling multiple discovery programmes to run in parallel. The lead programme targeting neurofibromatosis type 1 entered…
Quantum simulation and AI platform for enzyme-targeted drug discovery
Kuano is a computational drug discovery company combining quantum simulation with artificial intelligence to design inhibitors against enzyme targets. The platform models transition states during enzyme reactions, quantum mechanical events inaccessible to classical structure-based methods generating a Quantum…