RPSubAlign:一种基于序列的新型分子表示方法,用于预测反合成,具有更好的有效性和稳定性.
Yuting Hu1, Feng Hu1, Hongwen Zhang1
1Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, 130 Meilong Road, Xuhui District, Shanghai 200237, China.
Briefings in bioinformatics
|June 8, 2025
概括
RPSubAlign通过调整分子子结构来增强回归合成预测,提高药物发现中复杂分子合成的准确性和有效性. 这种新的方法提供了一个比传统技术更强大的方法.
科学领域:
- 有机化学 有机化学
- 计算化学计算化学
- 药物发现 药物发现 药物发现
背景情况:
- 回合成路线规划对于合成复杂分子至关重要,特别是在药物发现中.
- 基于序列的模型占主导地位,但受到分子表示挑战的限制.
- 当前的方法往往忽略了反应物和产物之间的关键结构关系.
研究的目的:
- 介绍RPSubAlign,一种用于逆合成的新型分子序列表示方法.
- 在预测合成路线方面提高基于序列的模型的有效性和稳定性.
- 通过对齐常见的基层结构来提高回归合成预测的准确性.
主要方法:
- 开发了RPSubAlign,这是一种调整反应物和产品之间的共同基层结构的方法.
- 在USPTO-50K和USPTO-MIT数据集上评估了RPSubAlign.
- 比较RPSubAlign与传统的随机和根对齐表示.
主要成果:
- RPSubAlign提高了Top-N准确度高达34.8% (使用自引用嵌入字符串).
- 实现了显著更高的语法有效性:USPTO-50K上的86.64%和USPTO-MIT上的96.45% (使用简化的分子输入线输入系统).
- 在数据增强场景中表现出增强的稳定性,优于基线方法.
结论:
- RPSubAlign是一种强大而有效的分子特征化方法,用于逆合成.
- 基结构对齐方法显著提高了基于序列的模型性能.
- RPSubAlign为计算药物发现和有机合成提供了一个有前途的进步.
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