Conceptual DFT, machine learning and molecular docking as tools for predicting LD50 toxicity of organothiophosphates

High-throughput quantum theory of atoms in molecules (QTAIM) for geometric deep learning of molecular and reaction properties

“…As a density-based theory, QTAIM builds upon either theoretical calculations or X-ray diffraction data, and is thus applicable across computational and experimental disciplines. 2 Exemplar studies utilize QTAIM to understand ligand–receptor interactions in biological systems, 3 predict chemical activation barriers, 4 describe toxicity, 5 and estimate spectroscopic parameters in organic compounds. 2 Table 1 displays a representative set of descriptors alongside the properties they measure.…”