Bioorthogonal chemistry has had a major impact on the study of biological processes in vivo. Biomolecules of interest can be tracked by using probes and reporters that do not react with cellular components and do not interfere with metabolic processes in living cells. Much time and effort has been devoted to the screening of potential bioorthogonal reagents experimentally. This Account describes how our groups have performed computational screening of reactivity and mutual orthogonality. Our collaborations with experimentalists have led to the development of new and useful reactions. Dozens of bioorthogonal cycloadditions have been reported in the literature in the past few years, but as interest in tracking multiple targets arises, our computational screening has gained importance for the discovery of new mutually orthogonal bioorthogonal cycloaddition pairs.

中文翻译：

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生物正交环加成：具有畸变/相互作用模型的计算分析和反应性预测

生物正交化学对体内生物过程的研究产生了重大影响。感兴趣的生物分子可以通过使用不与细胞成分发生反应并且不干扰活细胞代谢过程的探针和报告分子进行追踪。已经花费大量时间和精力来通过实验筛选潜在的生物正交试剂。该帐户描述了我们的小组如何对反应性和相互正交性进行计算筛选。我们与实验人员的合作导致了新的有用反应的发展。在过去的几年中，文献中已经报道了数十种生物正交环加成反应，但是随着人们对追踪多个目标的兴趣不断增加，