Prepare to be Squonked

Squonk Data Manager

Data Manager is the core of our Squonk2 products. It provides a managed environment for your data and allows execution of applications and jobs that use that data to derive new data. Currently it is focussed around virtual screening workflows, but the scope will expand over time.

Fragnet Search
Use the Fragment Network to search for molecules of interest and curate lists for purchase. The Fragment Network provides a novel approach to chemical similariaty that is more chemically intuitive than traditional fingerprint based techniques.
Squonk Computational notebook is being phased out. Contact us about switching to the Data Manager.

What is Squonk?

Squonk [s-qu-onk]
  1. A mythological creature who turns into tears when spotted [more]
  2. A track from Genesis' 1976 Trick of the Tail album [more]
  3. Computation research made simple and reproducible

The Squonk Data Manager

Provides a managed environment for your data, providing users "projects" that belong to "units" within "organisations", allowing to control access as required.

Within a project you can manage your data and perform operations on it using applications like Jupyter Notebooks, or to execute built in "jobs" which can range from simple property calculations to complex virtual screening workflows.

All this operates in a Kubernetes cluster, with each application or job executing in its own container. This provides the potential for high scaleability and isolation from other jobs that could be running at the same time.

The results of running an rdock job on the Squonk data manager

What can Squonk do?

box with a tick Molecular property prediction box with a tick Chemical database search box with a tick Combinatorial library generation box with a tick Data visualisation and analysis box with a tick Clustering and diversity analysis
box with a tick Structure filters box with a tick Prediction of metabolism and toxicology box with a tick Ligand and target based virtual screening box with a tick 3D conformer generation and analysis box with a tick Data curation

Who is Squonk for?

Squonk is designed to be used by normal scientists, not just computer geeks.