Pesticide informatics expands the opportunity for structure-based molecular design and optimization

Abstract

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. Pesticide informatics brings an opportunity for structure-based molecular design and optimization, which could improve the efficiency of pesticides discovery. However, there are still some problems in using informatics methods to improve the efficiency of pesticide discovery. Here, we provide a summary of databases and tools used in pesticide informatics, including those for target information search, virtual screening (VS), scaffold optimization, and pesticide-likeness assessment. Moreover, some successful cases of hit compound optimization utilizing the aforementioned approaches were dissected. We hope this review can guide researchers choose appropriate techniques to increase the effectiveness of hit compounds identification and optimization.