通过计算机设计将化学废物转化为药物
Agnieszka Wołos1,2, Dominik Koszelewski2, Rafał Roszak1
1Allchemy, Highland, IN, USA.
Nature
|April 28, 2022
概括
计算机算法可以识别有效途径, 将工业化学废物转化为有价值的产品, 这种方法有助于循环化学,减少废物和环境危害.
科学领域:
- 化学工程
- 计算化学
- 绿色化学
背景情况:
- 化学工业产生大量的废物,需要循环化学方法来利用废物.
- 目前的废物生产策略是分散的,仅限于已确立的化学品类.
- 对人类化学家来说,从各种化学废物中分析大量的合成可能性是一个很大的挑战.
研究的目的:
- 开发和演示一种计算方法,以确定从化学废物到有价值产品的可行合成途径.
- 利用人工智能和广泛的合成知识来全面利用废物.
主要方法:
- 使用Allchemy前合成平台,从大约200种商业化废物中生成广泛的合成网络.
- 找到了成千上万的合成途径,
- 基于可持续化学指标的算法排名合成路径,并通过实验验证选定的路径,包括流化学演示.
主要成果:
- 制造出大规模的合成网络, 绘制出工业化学废物的潜在变化.
- 从废弃化学品到有价值的药物和农业化学品的成千上万个可行的合成途径.
- 实验验证证了计算机生成废物价值化学合成的可行性.
结论:
- 计算机系统可以有效地导航复杂的合成网络,
- 这种方法加快了化学废物的生产再利用,为经济和环境带来了好处.
- 广泛采用这些算法可以在化学工业中显著推进循环经济原则.
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