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估计分子的合成可访问性与构建块和反应意识的SAScore
Shuan Chen1,2, Yousung Jung3,4,5
1Department of Chemical and Biological Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea.
Journal of cheminformatics
|July 23, 2024
概括
通过整合构建块和反应数据,BR-SAScore准确地预测了分子的合成能力. 这种快速方法改进了计算机辅助分子设计的现有工具.
科学领域:
- 计算化学是一种计算化学.
- 药品化学 药品化学 是一个
背景情况:
- 合成可访问性预测对于计算机辅助分子设计至关重要.
- 现有的方法要么太慢,无法进行大规模选,要么缺乏与合成路线和构建块的整合.
研究的目的:
- 引入BR-SAScore,一种增强的合成可访问性评分方法.
- 通过整合构建块和反应信息来提高合成可访问性预测的准确性和速度.
主要方法:
- BR-SAScore扩展了现有的SAScore,将合成规划程序中的构建块 (B) 和反应 (R) 知识纳入.
- 该方法区分了构建块固有的碎片和来自反应的碎片.
主要成果:
- 与现有的方法相比,BR-SAScore显示了更准确和精确的合成可访问性识别.
- 该方法实现了快速计算时间,使其适合大规模选.
- BR-SAScore 提供了可化学解释的结果,识别了导致合成不可行性的特定碎片.
结论:
- BR-SAScore在预测分子合成可访问性方面取得了重大进展.
- 它的速度,准确性和可解释性为优化药物发现和开发中的分子合成能力提供了巨大的潜力.
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