Applying molecular docking to pesticides.
Yang HouYuqian BaiChang LuQiuchan WangZishi WangJinsheng GaoHong-Liang XuPublished in: Pest management science (2023)
Pesticide creation is related to sustainable agricultural development and ecological safety, and molecular docking technology can effectively help pesticide innovation. This paper introduces the basic theory of molecular docking, pesticide databases, and docking software. It also summarizes the applications of molecular docking in the field of pesticides, including virtual screening of lead compounds, detection of pesticides and their metabolites in the environment, reverse screening of pesticide targets, and the study of resistance mechanisms. Finally, the problems of molecular docking technology in the process of pesticide creation are discussed, and the prospects of molecular docking technology in the future application of new pesticide development are foreseen. This article is protected by copyright. All rights reserved.
Keyphrases
- molecular docking
- risk assessment
- molecular dynamics simulations
- human health
- heavy metals
- mental health
- climate change
- ms ms
- gas chromatography
- machine learning
- molecular dynamics
- quantum dots
- small molecule
- sensitive detection
- protein protein
- artificial intelligence
- tandem mass spectrometry
- liquid chromatography
- simultaneous determination