BACKGROUND: Anatomical Therapeutic Chemical (ATC) classification of unknown compound has raised high significance for both drug development and basic research. The ATC system is a multi-label classification system proposed by the World Health Organiz...
BACKGROUND: Virtual Screening (VS) has emerged as an important tool in the drug development process, as it conducts efficient in silico searches over millions of compounds, ultimately increasing yields of potential drug leads. As a subset of Artifici...
In this work we report the first attempt to study the effect of activity cliffs over the generalization ability of machine learning (ML) based QSAR classifiers, using as study case a previously reported diverse and noisy dataset focused on drug induc...