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DIY虚拟化学图书馆 - 药物发现的新起点

Gergely Takács^1,2, Dávid Havasi^1,2, Márk Sándor²

¹Department of Chemical and Environmental Process Engineering, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rakpart 3, Budapest 1111, Hungary.

ACS medicinal chemistry letters

|September 22, 2023

概括

这项研究引入了一个自制 (DIY) 组合化学库,包含超过1400万种新型化合物. 这种方法为药物发现提供了一个低成本,快速的替代外部虚拟图书馆.

科学领域:

药用化学医学化学
计算化学计算化学
化学合成化学合成

背景情况:

* 药物发现管道越来越多地使用虚拟图书馆,这是由于图书馆编目和合成可行性预测等*in silico*技术的进步.
* 外部虚拟图书馆提供了庞大的复合池,但往往需要长时间的交付时间和高成本.
* 需要为药物发现提供方便,经济高效的化学起点.

研究的目的:

* 开发和描述一个DIY组合化学图书馆.
* 评估这个DIY库对各种药物发现应用的实用性.
* 将内部生成的图书馆作为外部虚拟目录的可行替代品.

主要方法:

*使用1000个低成本构建块构建一个组合化学图书馆.
* 强大的应用,在药物化学中经常使用的反应.
*产生超过1400万种新型化学产品.
*对物理化学性质和结构多样性的分析.
*为特定的药物发现需求创建专注的库.

主要成果:

*成功建立了一个超过1400万种新型化合物的DIY组合化学库.
*图书馆使用低成本的构建块和强大的合成反应.
* 广泛的分析证实了图书馆的物理化学特性和结构多样性.
*生成了专注的库,证明了在药物发现中的应用性.

结论:

* 内部构建的DIY化学图书馆提供了具有成本效益和快速的潜在药物起点来源.
* 这种方法补充了外部虚拟复合目录,并提供了一个可行的替代方案.
*DIY图书馆提高了药物发现工作中各种化学物质的可访问性.

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