Article

From Latent Manifolds to Functional Probes: An Interpretable, Kinome-Scale Generative Machine Learning Framework for Family-Targeted Kinase Inhibitor Design

2025-11-14

Abstract excerpt

The design of selective kinase inhibitors remains a formidable challenge due to the high structural conservation of the ATP-binding site across the kinome, and the topological complexity of pharmacophores required for potent inhibition. While modern generative AI has enabled rapid exploration of chemical space, many advanced models operate as black boxes, obscuring the chemical rationale behind design choices and...

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Literature Corpus work: 9d845889-1f05-5844-a9c2-61a601703ed4
DOI: 10.20944/preprints202511.1117.v1

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