Informatics solutions for drug discovery

Helping to meet the challenges of informatics data management and software integration


The Squonk Data Manager has replaced our original Computational Notebook product. The Data Manager provides a novel, easy to use, web based, data centric workflow environment in which scientists can execute scientific workflows using open source and commercial tools from multiple sources such as RDKit, Chemistry Development Kit (CDK) and ChemAxon.

It provides a scaleable execution environment where you work securely within a project team, collaborating on cheminformatics and computational chemistry workflows such as virtual screening and fragment screening.

You can use the Squonk Data Manager in our evaluation site or we can deploy it to a Kubernetes cluster dedicated for you own use, such as on AWS.

Fragment Network

Frag graph.

Based on our work with the XChem project at the Diamond Light Source we have an implementation of the Astex Fragment Network available for customers. Primarily designed for identifying follow up compounds in fragment screening, the fragment network provides an alternative approach to identifying similar compounds without the drawbacks of traditional fingerprint based similarity approaches. We can provide access to searchable fragment network databases either as a hosted service, or deployed to your own infrastructure. The easiest way to access the fragment network is with our Fragnet Search application.


OpenRiskNet graphic.

OpenRiskNet is a Horizon 2020 project funded by the European Union which started in December 2016. It aims to provide e-infrastructure to support chemical risk assessment in areas like predictive toxicology and nanoparticles. Informatics Matters is one of the 11 project partners and is playing a key part in setting up this infrastructure with the Squonk Platform being adapted to form a key part of this infrastructure.