ALK-5 Machine Learning Repository

This repository includes data and code used for machine learning regression models on ALK5 inhibition data publicly available on ChEMBL.

Data

Data is available in the /data folder, which contains the ALK-5 pIC₅₀ data and descriptors used to train the models.

Code

The code used for all steps is available in the /code folder, which is divided into each respective step.

Publication

Espinoza, G. Z., Angelo, R. M., Oliveira, P. R., & Honorio, K. M. (2021). Evaluating Deep Learning models for predicting ALK-5 inhibition. PLOS ONE, 16(1), e0246126. https://doi.org/10.1371/journal.pone.0246126