Illuminating the Dark Kinome through Protein Language Models, Symbolic Regression, and Structure-Based Prioritisation

Computational prioritisation framework for 143 Tdark kinases integrating ESM-2 embeddings, AlphaFold2 structures, KIBA bioactivity data, symbolic regression (PySR), and AutoDock Vina virtual screening. 18/20 top-ranked candidates de-orphanised post-2018 (OR ~19, p < 10⁻¹⁰). Full reproducible code available at: https://www.kaggle.com/code/igormerlinicomposer/dark-kinome-unveiled

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-05-30
DOI
https://doi.org/10.5281/zenodo.20466047
Primary Topic
Bioinformatics and Genomic Networks
Type
preprint
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preprint

Illuminating the Dark Kinome through Protein Language Models, Symbolic Regression, and Structure-Based Prioritisation

Igor Merlini
Zenodo (CERN European Organization for Nuclear Research)
Bioinformatics and Genomic Networks
preprint

Illuminating the Dark Kinome through Protein Language Models, Symbolic Regression, and Structure-Based Prioritisation

Igor Merlini
preprint en

Abstract

Computational prioritisation framework for 143 Tdark kinases integrating ESM-2 embeddings, AlphaFold2 structures, KIBA bioactivity data, symbolic regression (PySR), and AutoDock Vina virtual screening. 18/20 top-ranked candidates de-orphanised post-2018 (OR ~19, p < 10⁻¹⁰). Full reproducible code available at: https://www.kaggle.com/code/igormerlinicomposer/dark-kinome-unveiled

Zenodo (CERN European Organization for Nuclear Research)
XLAB (Slovenia) (SI)
Zero hunger
Bioinformatics and Genomic Networks
DOIOpen Access PDFOpenAlex
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Illuminating the Dark Kinome through Protein Language Models, Symbolic Regression, and Structure-Based Prioritisation — Igor Merlini · Zenodo (CERN European Organization for Nuclear Research) (2026) | TGRS Research Map | TGRS