假装它,直到你让它吗? 合成分子的de novo设计和虚拟选
Megan Stanley1, Marwin Segler1
1Microsoft Research AI4Science, UK.
Current opinion in structural biology
|July 20, 2023
概括
计算机辅助分子设计通过整合虚拟查和生成模型来加速药物发现. 确保合成可行性对于药物发现研究中的计算方法至关重要.
科学领域:
- 药用化学 医学化学
- 计算化学计算化学
- 药物发现 药物发现 药物发现
背景情况:
- 像虚拟选和de novo设计这样的计算技术对于加速现代分子发现中的设计-制造-测试-分析 (DMTA) 周期至关重要.
- 一个关键的挑战是确保计算提出的分子是合成可行的实验室验证.
研究的目的:
- 简要介绍分子发现中将计算方法与合成规划相结合的简洁概述.
- 展示典型的工作流程,结合合成规划,合成度评分和分子生成.
主要方法:
- 文献审查和概念框架的开发.
- 综合计算和合成规划工作流程的说明性示例.
主要成果:
- 展示如何将合成规划和可合成性评分集成到分子生成过程中.
- 确定用于评估设计分子合成可访问性的常用方法.
结论:
- 在计算设计过程的早期整合合成可行性评估对于高效的药物发现至关重要.
- 未来的研究应该专注于提高可合成性预测和 de novo 设计工具的准确性和范围.
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