Accurate ADMET Prediction with XGBoost

Hao Tian; Rajas Ketkar; Peng Tao

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arXiv · 2204.07532

Accurate ADMET Prediction with XGBoost

Hao Tian·Rajas Ketkar·Peng Tao

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Abstract

The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties are important in drug discovery as they define efficacy and safety. In this work, we applied 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 18 tasks and top 3 in 21 tasks. The trained machine learning models are integrated in ADMETboost, a web server that is publicly available at https://ai-druglab.smu.edu/admet.

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BibTeX RIS

Hao Tian, Rajas Ketkar, Peng Tao. 2022-04-15. Accurate ADMET Prediction with XGBoost. https://arxiv.org/abs/2204.07532

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