Access Chemaxon's capabilities from KNIME workflow platform

KNIME is a user-friendly graphical workbench for the entire analysis process: data access, data transformation, initial investigation, powerful predictive analytics, visualisation and reporting. The open integration platform provides over 1000 modules (nodes), including those of the KNIME community and its extensive partner network. KNIME has been designed for general purposes, thus the basic setup contains features that are common in numerous fields. Moreover, there are plenty of cheminformatics and bioinformatics extensions which are useful especially in early phase drug discovery but can be applied anywhere chemical structure management or analysis is needed. Check out the KNIME website for more!
Click to read more about changes in MARVIN LICENSE HANDLING IN KNIME

KNIME Portfolio

KNIME Analytics Platform is an open-source and free platform for integrated data access and mining, statistics, visualization, and reporting. KNIME Productivity Extensions provide enhanced workflow and node organizing features. For corporate environments, KNIME Collaborative Extensions come with all KNIME Productivity features plus shared workflow store, data space and metanodes. Further server-side capabilities are scheduled execution, user access rights, REST integration, configurable web portal access to workflows and reports through a web browser. Additionally, with KNIME Big Data Extension or KNIME Cluster Execution one can leverage the advantages of submitting workflows to a compute cluster, distribution of single nodes, splitting of large data sets, and remote execution.

KNIME Extensions

Chemaxon in KNIME

Chemaxon technology is tightly integrated in workflows on the chemistry field by providing the most popular chemistry node in KNIME: the Marvin. Combining the strengths of KNIME platform and the chemistry intelligence provided by ChemAxon, complex cheminformatics workflows can be solved.

Chemaxon offers two packages, the free tier includes the sketch, convert and view utilities, while the commercial tier covers almost the whole spectrum of desktop applications and backend tools. These spans standardization and normalization of the chemical structures, enumeration, name conversion and annotation, property calculations, search technologies, database management and reporting.

Chemaxon nodes available from KNIME

Combine vendor solutions in KNIME

KNIME is an open platform, hence there are numerous open-source and commercial extensions provided by different vendors. This variety allows scientist to combine not just our modules but also others’. Chemaxon and KNIME users can build a custom solutions to cover VARIOUS workflows. Some selected examples as teasers:

  • virtual screening and hit expansion
  • library design including enumeration and filtering
  • basic compound registration
  • predictive model building based on Chemaxon descriptors and fingerprints
  • analysis and visualization of chemical space with clustering
  • IP processes like Markush overlap analysis and automated Markush composition
  • automated data mining from document sources by using naming technology
  • checking compliance by using Compliance Checker with KNIME REST node

KNIME workflow with Chemaxon nodes