research
A Promising Molecule Can Fail at the Required Dose
Exposure-aware simulation reshuffles candidates that static potency and toxicity screens had placed near the top.
Summary
Exposure-aware simulation reshuffles candidates that static potency and toxicity screens had placed near the top.
Researchers re-evaluated 60 molecules selected by three generative drug-design pipelines using physiologically based pharmacokinetic simulations. Seven failed to reach sufficient target exposure, and 28% of the remaining candidates showed predicted safety risks at the required dose. Among candidates with an achievable dose, 85% were outperformed by molecules that the static selection had overlooked. The result is computational and target-specific, but it shows why potency and toxicity predictions alone can rank the wrong candidates.
Why it matters
Exposure-aware simulation reshuffles candidates that static potency and toxicity screens had placed near the top.
Limits and context
No additional limitation was separately recorded.
Key claims
Exposure-aware simulation reshuffles candidates that static potency and toxicity screens had placed near the top.
Evidence: source-2026-11-12-011
Sources
- arXiv:2611.13398v1arXiv / Cornell University · primary research
Corrections
No corrections have been recorded for this story.