All Schrödinger offices worldwide will be closed for the week of August 17-21 as part of a company-wide initiative to rest and recharge. Please expect limited responses during this time. Scientific and Technical Support team members will be available to answer emergency support issues only.

Contact Us
Predictive Tox

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 Tox Solution enables early, physics-based identification and rational mitigation of tox liabilities — before they derail your program.
Schedule a demo

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

3X

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

Flyer Life Science
Predictive Tox

Learn more about how Predicitive Tox offers advanced solutions to your toxicity problems

Read flyer

A closer look at Schrödinger’s Predictive Tox 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 tox 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.

Don’t see your off-target of interest in the current lists above? Reach out so we can help.

Form submitted

Thank you, we’ll be in touch soon.