/QSAR_Machine_Learning_Pipeline

Primary LanguageJupyter Notebook

QSAR_Machine_Learning_Pipeline

Efficient Fish Acute Toxicity Prediction Using QSAR Machine Learning Pipeline

Dataset (example)

https://qsardb.org/repository/handle/10967/195

Property pLC50: 96-h acute fish toxicity as log(1/LC50) [-log(mmol/L)]

Training set

Pipeline

Model Performances

Reference and before/after feature selection