通过算法辅助(生物)合成的可持续化学品生产

IF 37.6
Bartosz A. Grzybowski, Anna Żądło-Dobrowolska, Natalia Onishchenko, Eric S. Larsen
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引用次数: 0

摘要

尽管对计算机辅助有机化学合成规划的研究可以追溯到20世纪60年代,但直到最近几年,算法才变得足够强大,可以自主设计完整的路径,包括逆向合成和正向合成。这些现代程序中的一些可以规划化学正确的路线,以达到复杂的目标,多种这样的设计现在已经通过实验验证。有了化学正确性的保障,机器的下一个前沿是帮助设计绿色(例如,在应用条件方面),可持续(在资源使用方面)或循环(例如,在废物原料被重新评估方面)的合成。《透视》认为,这一挑战的几个部分可以从合成化学家和生物工程师之间的密切合作中受益——例如,设计更好的合成对环境影响的度量标准,或者开发算法来描述酶转化的底物范围。计算机能够规划有效和绿色的路线结合化学和酶的步骤将对精细化学品的生产产生强大而持久的影响。如今,具有准确反应规律知识的综合规划算法可以与有机化学家的设计相媲美。这篇综述讨论了如何利用计算机辅助合成来帮助设计不仅化学正确而且绿色、可持续或循环的路线。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Sustainable production of chemicals by algorithm-assisted (bio)synthesis

Sustainable production of chemicals by algorithm-assisted (bio)synthesis
Although research on computer-assisted planning of organic chemical syntheses dates back to the 1960s, it has only been in recent years that algorithms became powerful enough to autonomously design complete pathways, both in retrosynthetic and forward directions. Some of these modern programmes can plan chemically correct routes to complex targets and multiple such designs have now been validated by experiment. With chemical correctness secured, the next frontier for machines is to help design syntheses that are green (for example, in terms of conditions applied), sustainable (in terms of resources used) or circular (for example, in terms of waste feedstocks being revalorized). This Perspective argues that several parts of this challenge can benefit from close collaboration between synthetic chemists and bioengineers — for instance, to design better metrics of the environmental impact of syntheses or to develop algorithms with which to delineate the substrate scope of enzymatic transformations. Computers able to plan efficient and greener routes combining chemical and enzymatic steps will have a powerful and lasting impact on the production of fine chemicals. Synthesis-planning algorithms equipped with accurate knowledge of reaction rules can nowadays rival designs of expert organic chemists. This Review discusses how computer-assisted synthesis is used to help design routes that are not only chemically correct but also green, sustainable or circular.
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