From Latent Manifolds to Functional Probes: An Interpretable, Kinome-Scale Generative Machine Learning Framework for Family-Targeted Kinase Inhibitor Design
Ryan Kassab, Keerthi Krishnan, Gennady M. Verkhivker
This paper introduces a generative framework for designing SRC kinase inhibitors, showing that inhibitors organize into a low-dimensional manifold and highlighting representation gaps in SMILES-based generation.
bioRxiv · Jan 7, 2026 · PreprintBioinformatics