Accurate ADMET Prediction with XGBoost

04/15/2022

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by   Hao Tian, et al.

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The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties are important in drug discovery as they define efficacy and safety. Here, we apply an ensemble of features, including fingerprints and descriptors, and a tree-based machine learning model, extreme gradient boosting, for accurate ADMET prediction. Our model performs well in the Therapeutics Data Commons ADMET benchmark group. For 22 tasks, our model is ranked first in 10 tasks and top 3 in 18 tasks.