Chemometric Modeling of Pesticide Aquatic Toxicity

Application of Molecular Docking, Homology Modeling, and Chemometric Approaches to Neonicotinoid Toxicity against Aphis craccivora

“…applied in cheminformatics to design new medicines, have also been successfully used to predict novel pesticides with less adverse effects, to fill experimentally data gaps and to reduce or replace toxicity testing on animals. [25][26][27][28][29][30] Most of these theoretical studies related to the toxicity of A. craccivora and A. mellifera have used a relatively small number of compounds, and fewer scaffolds. For instance, Zhao and Li [31] used 30 neonicotinoids chosen from a dataset of 50 compounds in a 3D-QSAR, homology, and docking study.…”

“…In this context, theoretical methods such as linear and nonlinear regression methods, QSAR (Quantitative Structure‐Activity Relationships), homology modeling, molecular docking, 2D/3D similarity search, pharmacophore modeling, etc. applied in cheminformatics to design new medicines, have also been successfully used to predict novel pesticides with less adverse effects, to fill experimentally data gaps and to reduce or replace toxicity testing on animals [25–30] . Most of these theoretical studies related to the toxicity of A. craccivora and A. mellifera have used a relatively small number of compounds, and fewer scaffolds.…”