Pesticide creation is related to the development of sustainable agricultural and ecological
safety, and molecular docking technology can effectively help in pesticide innovation. This …

Molecular docking is a structure-based computational method that generates the binding
pose and affinity between ligands and targets. There are many powerful docking programs …

The discovery process of pesticides is confronting more and more difficult obstacles,
including the rising costs of materials and labor, which are costly and time-consuming …

The 973 Program is China's keystone national research program established to support
basic research in natural and physical sciences. In addition to promoting the development of …

A variety of environmental toxicants such as heavy metals, pesticides, organic chemicals, etc
produce harmful effects in our living systems. In the literature, various reports have indicated …

Pesticides are widely used agrochemicals for crop protection. The need for novel pesticides
becomes urgent as a result of the emergence of resistance and environmental toxicity …

BACKGROUND Herbicide use has been a great add‐on in agriculture, aiding weed
management in crop fields, thereby escalating crop production. However, the development …

Molecular targets play important roles in agrochemical discovery. Numerous pesticides
target the key proteins in pathogens, insect, or plants. Investigating ligand-binding pockets …

Molecular docking has always been and will be on the forefront of developments in the
eminent field of drug design and medicinal chemistry. At the early days, drug discovery was …

Molecular docking is computational modeling of structure complexes formed by two or more
interacting molecule. The goal of molecular docking is prediction of three dimensional …