The NeuroDeRisk Consortium proudly announces the launch of the

in silico Toolbox V 1.0

The NeuroDeRisk in silico toolbox consists of tools for screening chemical structures and drug candidates against a panel of neurotoxicophore models for neurotoxic adverse effects predictions, data mining tools, and the NeuroDeRisk database that will contain all data generated and acquired during the project period.

NeuroDeRisk IL Profiler

Predictive 3D-neurotoxicophore models and state of the art algorithms from Inte:Ligand for profiling chemical structures for potential neurotoxic adverse events including, seizure, suicidal ideation, PNS effects. Compatible with KNIME®.

Version 1.0 available for download.

NeuroDeRisk Database

A repository of project data, both experimental and in silico, related to derisking neurotoxicity. Developed at Alcediag and released in spring 2021.

FAERS Drug Selection

Filtered datasets from FAERS covering seizure, mood, cognitive and PNS reported ADEs with disproportionality analysis and links to Biovista bibliographic and mechanism of action analysis. Compatible with KNIME®.

Version 1.0 available for download.

The NeuroDeRisk in silico toolbox developed in the project has been integrated into KNIME® node extensions to be used in the KNIME® Analytics Platform, an open-source software for data science workflows. This approach enables rapid prototyping, ensures re-usability, and facilitates the combination of tools from multiple consortium partners.

For convenient installation, we created pre-bundled packages for Windows, Linux, and macOS that combine the KNIME® Analytics Platform with all our NeuroDeRisk node extensions. Detailed instructions for separate installation of the KNIME® extensions are also listed on the documentation websites.