🆕 IL NeuroDeRisk In Silico Toolbox

Neurotoxicity De-Risking in Preclinical Drug Discovery

The NeuroDeRisk In Silico Toolbox, developed in the framework of the NeuroDeRisk Consortium provides a mechanistically grounded ecosystem for proactive neurotoxicity risk assessment. Built on the LigandScout next-generation pharmacophore technology, the toolbox targets three critical domains: Seizure Liability (addressing ion channels like GABA-A and NMDA), Psychological/Psychiatric Effects (covering dopaminergic and serotonergic systems), and Peripheral Neurotoxicants. Unlike "black-box" AI, our models deliver interpretable, actionable structural insights, allowing medicinal chemists to mitigate liabilities at the earliest stages of design.

Validated against industry-curated datasets, and blind tested in NeuroDeRisk Pharmaceutical industry partner workflows, it is the premier resource for de-risking pipelines and improving the next generation medicines.

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• > 30 Validated models covering target for neuropharmacological outcomes and BBB transport.
• Algorithms for assessment of BBB passive diffusion
• Hit scoring and visualization of flagged compounds
• Full output options for saving results in follow-up workflows and experimental studies.
• Molecule editor for elaboration of chiral centers, pro-drugs and metabolites to improve prediction profiles.

The IL NeuroDeRisk Toolbox is equiped with a collection of more than 60 highly validated models and next generation algorithms for parallel screening of chemical structures and drug candidates against a panel of neuropharmacophore models, representing neurotoxic outcomes and neuropharmacology.

It is used productively in industry to predicting molecular initiating events, profile neuropharmacology and red-flagging chemical structures for neurotoxic adverse effects.

It offers:

• Identification of compounds triggering molecular initiating events responsible for adverse outcomes.
• Filtering hit scaffolds in early stage of discovery with potential risk.
• Nomination of tool compounds to investigate complex pathways and key events involved in neurotoxicity
• Examining potential multi-target related neurotoxicity
• Guidance on modification of compound series
• Red-flagging chemical structures for early testing of risk rather than finding out later on.
• Ruling out compounds that are likely to fail as early as possible in the design and discovery process.
• Models and tools for active BBB transport and passive diffusion flagging.

Increase your competitive edge by de-risking failures in pre-clinical and early clinical development.

Include the tool via API in your compound registering system, to allow red-flagging of problematic molecules early on and for constant monitoring of compounds evolving through the hit to lead and lead optimization phases.

Request a License. Start De-Risking.

Let our team of expert scientists accelerate your discovery program by conducting tailored profiling studies using IL NeuroDeRisk Toolbox, delivering high-impact insights across target prediction, selectivity profiling, drug repurposing, and early toxicological flagging.

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References

• Bryant, S. D., Ibis, G., Seidel, T., Kohlbacher, S. M., Heider, J., Ernst, M., ... & Langer, T. (2022). The NeuroDeRisk toolbox: DeRisking chemical structures for neurotoxic adverse outcomes. Toxicology Letters, 368(Suppl. 1), 82. DOI: 10.1016/j.toxlet.2022.07.239.
• The NeuroDeRisk Project. https://neuroderisk.eu/consortium/
• The NeuroDeRisk Toolbox. https://neuroderisk.eu/in-silico-toobox/
• Horizon Cordis Europa Project NeuroDeRisk: https://cordis.europa.eu/project/id/821528