RetroScore:图形编辑距离引导的回归合成,用于使用路线指标进行可访问性评分
Sinuo Gao1, Xiaofei Zhou2, Lu Liang3
1State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin, 300350, China.
Journal of cheminformatics
|December 18, 2025
概括
RetroScore通过使用多步逆合成评估合成可访问性来增强分子设计. 这个框架通过预测更容易合成的分子来提高药物发现效率.
科学领域:
- 计算化学是一种计算化学.
- 药物发现 药物发现
- 绿色化学是一种绿色化学.
背景情况:
- 分子生成在药物设计中至关重要,但受到合成挑战的阻碍.
- 评估合成可访问性对于实际的药物开发至关重要.
研究的目的:
- 引入RetroScore,一个用于评估分子合成可访问性的新框架.
- 为了提高合成分子在药物设计中的可行性.
主要方法:
- 将Graph2Edits (半模板模型) 和Retro* (多步复合算法) 集成到Graph2Edits-Retro*d系统中.
- 将图形编辑距离 (绿色化学指标) 纳入反应成本.
- 实施多阶段选协议以优化路线.
主要成果:
- 在基准评估中实现了97.37%的规划成功率.
- 在分子生成任务中,RetroScore的表现优于其他七个合成可访问性指标.
- 证明了路线长度,信心评分和图形编辑距离的平衡优化.
结论:
- RetroScore显著提高了生成分子的合成可访问性.
- 开发的Graph2Edits-Retro*d系统提供了一种可靠和高效的方法来规划回复合成.
- 为实际实施和可访问性提供了一个开放访问的网络平台和源代码.
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