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以反应类型得分为指导的化学酶合成规划

Hongxiang Li1,2,3,4, Xuan Liu1,2,3, Guangde Jiang2,3,5

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概括

一个新的策略,反应类型评分 (RTscore) 引导的化学酶合成规划 (RTS-CESP),改善了化学合成规划. 它有效地识别了酶的步骤,以优化复杂的分子合成路径.

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科学领域:

  • 计算化学的计算化学
  • 有机合成 有机合成
  • 生物技术是生物技术.

背景情况:

  • 计算机辅助合成规划 (CASP) 工具普遍存在,但用于多步化学酶反应的专用工具仍然很少.
  • 酶反应在现代化学合成中越来越重要,需要先进的规划策略.

研究的目的:

  • 引入一种新的策略,即RTscore导向的化学酶合成规划 (RTS-CESP),用于优化化学酶合成路径.
  • 为了提高在复杂的合成途径中识别合适的酶步骤的效率和预测准确度.

主要方法:

  • 开发了使用基于文本的卷积神经网络 (TextCNN) 的RTscore来评估反应效率并区分合成与分解.
  • 集成的RTscore与逆合成工具,以排名潜在的化学路径,并确定最佳的酶替代.
  • 将RTS-CESP应用于已知的化学酶合成和大量分子数据库.

主要成果:

  • RTS-CESP成功预测了已知的10种不同分子的化学酶合成路径,其中6种被确定为排名第一的.
  • 该策略预测了来自精品数据库的1000个分子中554个分子的化学酶路径,超过了ASKCOS工具的性能.
  • 设计了一种新的,经过实验验证的Alclofenac的化学酶路径,证明比现有的文献方法更短.

结论:

  • 在化学酶合成规划方面,RTS-CESP提供了显著的进步,其性能优于现有的先进工具.
  • 该策略在预测和设计复杂分子高效的化学酶合成路径方面表现出高度准确性.
  • 通过优化合成途径,RTS-CESP有可能加速药物发现和开发.