计算机辅助药物设计在新农用化合物开发中的应用

Application of computer-aided drug design in the development of agrochemical compounds

农药创新关系到我国农业可持续发展和生态环境安全,计算机辅助药物设计能够有效帮助农药创新。介绍了药物靶标的选择和预测、分子对接、分子动力学模拟、从头设计、基于药效团的虚拟筛选和定量构效关系模型等计算机辅助药物设计方法在农药创制过程中的应用,探讨了这些计算机辅助药物设计方法在农药创制过程中存在的问题,展望了计算机辅助药物设计在未来新农药开发中的应用前景。

Pesticide innovation is related to the sustainable development of agriculture and ecological environment security in China, the computer-aided drug design can effectively help pesticide innovation. This paper introduces the application of computer-aided drug design methods such as drug target prediction, molecular docking, molecular dynamics simulation, denovo design, virtual screening based on pharmacophore and quantitative structure-activity relationship in the process of pesticide creation, and discusses the existing problems. Finally, we look forward the prospect of computer-aided drug design of new pesticides in the future.