/tools/ADMET_XGBoost

ADMET_XGBoost

smu-tao-group/ADMET_XGBoost

40 stars9 forksPythonAdded February 4, 2026
summary

ADMET_XGBoost is a tool designed for accurate prediction of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of small molecules using the XGBoost machine learning algorithm. It provides functionalities for feature extraction from SMILES representations and model training for various ADMET tasks.

description

Accurate ADMET Prediction with XGBoost

topics

admetpython3

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