化学信息学和人工智能用于加速农业化学发现
Yannick Djoumbou-Feunang1, Jeremy Wilmot2, John Kinney1
1Corteva Agriscience, Farming Solutions and Digital, Indianapolis, IN, United States.
Frontiers in chemistry
|December 14, 2023
概括
由于耐药性和法规,农药的成本效益已经下降. 人工智能和化学信息学为发现可持续的作物保护剂提供创新解决方案,以满足不断增长的全球粮食需求.
科学领域:
- 农业科学 农业科学
- 计算化学计算化学
- 毒理学 毒理学 毒理学
背景情况:
- 全球农药使用的成本效益分析显示,在2007年后,由于害虫耐药性,缺乏新化学品和监管压力,农药使用的成本效益分析显示下降.
- 全球人口增加需要更高的粮食生产,推动对有效农药的需求,以提高作物产量.
- 严格的监管环境需要创新的,具有成本效益和时间效率的方法来开发新的作物保护剂.
研究的目的:
- 审查农作物保护发现管道.
- 探索化学信息学和人工智能 (AI) 如何应对农业化学发现的挑战.
- 突出AI和化学信息学在开发新型和可持续农业化学产品方面的潜力.
主要方法:
- 传统农业化学发现过程的审查.
- 在分子发现中分析化学信息学应用.
- 探索人工智能 (AI) 工具和技术,用于虚拟选和领先优化.
主要成果:
- 人工智能和化学信息学的进步显著提高了发现生物活性分子的决策.
- 人工智能和化学信息学使得大量化学空间的快速虚拟调查成为可能,加速了生成和优化.
- 人工智能和化学信息学在农业化学研究中的应用比药物发现中少.
结论:
- 人工智能和化学信息学提供了强大的工具,可以加速发现新的,可持续的农业化学解决方案.
- 整合这些技术可以克服害虫耐药性和监管障碍所带来的挑战.
- 未来的农业化学开发可以从虚拟环境中获益,以快速,具有成本效益的选和合成建议.
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