QSPR models for HIA prediction of compounds with serotonergic activity.
We developed regression and classification models with mljar tool (https://github.com/mljar/mljar-supervised). There are available on this repository.
In folder datasets, we share databases used as trening and test set for models' creation.
Results of this research was published:
Czub N, Szlęk J, Pacławski A, Klimończyk K, Puccetti M, Mendyk A. Artificial Intelligence-Based Quantitative Structure-Property Relationship Model for Predicting Human Intestinal Absorption of Compounds with Serotonergic Activity. Mol Pharm. 2023;20(5):2545-2555. doi:10.1021/acs.molpharmaceut.2c01117