AI-Empowered Molecular Editing Opens a New Horizon in Pesticide Discovery.

Journal: Journal of agricultural and food chemistry
Published Date: Jul 15, 2025

Abstract

Rapid evolution of digital technologies has enabled vital tools in pesticide discovery, which are crucial for agricultural productivity and food security. Therein, molecular editors have emerged as basic and critical tools in this field. However, existing molecular editors lack advanced features to optimize computer-aided pesticide discovery. We propose three enhancements: (1) generating practical synthesis strategies for novel candidates; (2) contributing to the generation of 2D structural molecules with AI technology; and (3) finding possible targetable pockets and sites based on 2D structural molecules. We believe that our viewpoints can contribute to further advancement of AI-driven molecular editing, enabling it to better facilitate pesticide discovery.

Authors

  • Wei Wang
    State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macau 999078, China.
  • Yu Chen
    State Key Laboratory of Oral Diseases & National Center for Stomatology & National Clinical Center for Oral Diseases, West China Hospital of Stomatology, Sichuan University, Chengdu, Sichuan, China.
  • Dao-Hong Gong
    State Key Laboratory of Green Pesticide; Center for Research and Development of Fine Chemicals, Guizhou University, Guiyang 550025, People's Republic of China.
  • Run-Jiang Song
    State Key Laboratory of Green Pesticide; Center for Research and Development of Fine Chemicals, Guizhou University, Guiyang 550025, People's Republic of China.
  • Lang Pan
    Hunan Agricultural Biotechnology Research Institute, Hunan Academy of Agricultural Sciences, Changsha 410125, People's Republic of China.
  • Heng-Zhi Wang
    College of Plant Protection, Shandong Agricultural University, Tai'an 271018, People's Republic of China.
  • Lian-Yang Bai
    Hunan Agricultural Biotechnology Research Institute, Hunan Academy of Agricultural Sciences, Changsha 410125, People's Republic of China.
  • W M W W Kandegama
    State Key Laboratory of Green Pesticide; Center for Research and Development of Fine Chemicals, Guizhou University, Guiyang 550025, People's Republic of China.
  • Pradeepa C Gunathilake Bandaranayake
    Agricultural Biotechnology Centre, Faculty of Agriculture, University of Peradeniya, Peradeniya 20400, Sri Lanka.
  • Lei Lian
    State Key Laboratory of Green Pesticide; Center for Research and Development of Fine Chemicals, Guizhou University, Guiyang 550025, People's Republic of China.
  • Ge-Fei Hao
    National Key Laboratory of Green Pesticide, Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Guizhou University, Guiyang 550025, China. Electronic address: gefei_hao@foxmail.com.

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