The Dose Makes the Poison: Exposure-Aware Evaluation of Generative Drug Design

arXiv:2611.13398v1 Announce Type: cross Abstract: Generative models are increasingly used to propose molecules for drug discovery. They can produce far more candidates than can be experimentally tested, making computational selection essential. Most selection methods rely on predicted molecular properties, such as potency and toxicity, but overlook how these properties translate into drug exposure at a given dose. As a result, molecules that appear promising on paper may require impractical doses or raise safety concerns. We investigate this gap by using physiologically based pharmacokinetic (

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