Article

Systematic Benchmarking of Kinase Bioactivity Models Across Splitting Strategies and Protein Representations

2026-04-22

Abstract excerpt

Machine learning models for protein–ligand bioactivity prediction are increasingly used in computational drug discovery. However, reported benchmark performance is often sensitive to evaluation design. To further understand evaluation design strategies, we present a systematic evaluation of seven machine learning architectures for kinase inhibitor bioactivity prediction, spanning classical baselines (Random Forest...

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Literature Corpus work: f289f172-c9ff-53c8-89e7-ac292017a0aa
DOI: 10.64898/2026.04.20.719590

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