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machine learning models  on January 30, 2025


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✅   KaMLs for Predicting Protein pKa Values and Ionization States: Are Trees All You Need?

science

Despite its importance in understanding biology and computer-aided drug discovery, the accurate prediction of protein ionization states remains a formidable challenge. Physics-based approaches struggle to capture the small, competing contributions in the complex protein environment, while machine learning (ML) is hampered by the scarcity of experimental data. Here, we report the development of pK(a) ML (KaML) models based on decision trees and graph attention networks (GAT), exploiting...

NCBI     Jan 30, 2025