Data-Driven Molecular Design

Irina Moreira


DrugTax is our new Python package and scientific paper! By A.J.Preto, Paulo C. Correia and Irina S. Moreira, DrugTax is a chemoinformatics tool that focuses on comprehensible and fast small molecule characterization for analysis and explainable Machine Learning. It can be found and easily installed from PyPI with the paper on the Journal of Cheminformatics (