Predictive Toxicology

Stop guessing at tox — start designing around it

Late-stage discovery failures due to hERG, CYP, or nuclear receptor liabilities cost teams months of chemistry cycles and millions in downstream assays. Schrödinger’s Predictive Toxicology Solution enables early, physics-based identification and rational mitigation of tox liabilities — before they derail your program.

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Don't just flag off-targets — leverage atomic structural models to design out the liability

Cost savings

10X

Faster to fit into your DMTA cycles

1 day

In silico screening results

Rethink how you address tox liabilities

More than just binary predictions

Move beyond pass/fail with actionable, comprehensive readouts in a single day to supercharge your design process in lead optimization

De-risk from the get-go

Rapidly dial out liabilities with atom-level toxicity attribution required to not just fix a compound, but to design the superior compound from the start

Technology in action

Upcoming Webinar Life Science

Embracing a new era of toxicity screening: Atomic-resolution modeling to mitigate off-target liabilities

Publication Life Science

Enabling structure-based drug discovery utilizing predicted models

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A closer look at Schrödinger’s Predictive Toxicology solution

Capability	Description	Benefits
Best-in-class predictive models (FEP+ and IFD-MD)	Rationalize structure activity relationship (SAR) to effectively dial-out known liabilities	Avoid de-railing, or worse, abandoning your programs with predictions you can trust
Actionable, comprehensive readouts in 24hrs	Atom-level attribution and affinity data to move beyond traditional binary reports	Reduce evaluation time from weeks to a single day, while gaining guidance to address each liability
No complex setup and deployment	A credit-based SaaS cloud solution for immediate project impact	Simply upload your ligands and click “submit” to screen virtual compounds

Schedule a demo with predictive toxicology solutions

Start screening off-targets with computational predictive models—contact us today to discuss how you can start using Schrödinger’s solutions on your programs.

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