Application of 3D‐QSAR Approaches to Classification and Prediction of Aquatic Toxicity
Sehan Lee, Mace G. Barron · 2021
In silico tools are critical to addressing data gaps in aquatic hazard assessment and chemical prioritization. Although quantitative structure–activity relationship (QSAR) models have been used in aquatic toxicology for decades, most models have high uncertainty or limited domains of applicability. This chapter introduces a three-dimensional QSAR approach (3D-QSAR) utilizing a comparative analysis of protein–ligand interactions (CAPLI). The CAPLI approach uses a combination of molecular docking and 3D-pharmacophore to identify the key amino acids responsible for selectivity and potency of chemicals, which allows understanding of differences in species sensitivity.