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SPLDExtraTrees: Robust machine learning approach for predicting kinase inhibitor resistance [article]

Ziyi Yang, Zhaofeng Ye, Yijia Xiao, Changyu Hsieh, Shengyu Zhang
2022 arXiv   pre-print
In this paper, we propose a robust machine learning method, termed SPLDExtraTrees, which can accurately predict ligand binding affinity changes upon protein mutation and identify resistance-causing mutations  ...  The experiments substantiate the capability of the proposed method for predicting kinase inhibitor resistance under three scenarios, and achieves predictive accuracy comparable to that of molecular dynamics  ...  Conclusion In this paper, we propose a robust machine learning method for predicting ligand binding affinity changes upon protein mutations for cancer target Abl kinase and identifying resistant mutations  ... 
arXiv:2111.08008v4 fatcat:6t63j6akivgpni4frguhbctzvy