Data-Driven Molecular Design

Irina Moreira


DrugTax

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 https://pypi.org/project/drugtax/ with the paper on the Journal of Cheminformatics (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-022-00649-w).