Aiming High versus Aiming All
Ana S. Moura, M. Natália D. S. Cordeiro · 2021
Chemometrics and Chemoinformatics are inescapably linked to the bio-targets that serve as endpoint for the predictive models and software solutions. However, complexity is also a ubiquitous variable when considering bio-targets, as the prediction for a given bio-target may not be reliable when one introduces a different term in the model, either in class, kingdom, or species. In the last decade, innovative and interesting advances were made in multitarget quantitative structure–activity relationships (QSAR) models within the context of ecotoxicity, namely of aqueous environments. This chapter reviews and organizes these advances under the perspective of the intended and validated bio-targets for aquatic toxicology and explores the added value these bring to the QSAR multitarget models’ state-of-the-art.