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对DNA编码图书馆拓空间的评估

William K Weigel¹, Alba L Montoya¹, Raphael M Franzini^1,2

¹Department of Medicinal Chemistry, Skaggs College of Pharmacy, University of Utah, 30 S 2000 E, Salt Lake City, Utah 84112, United States.

Journal of chemical information and modeling

|July 26, 2023

概括

DNA编码图书馆 (DEL) 的设计是药物发现的关键. 图书馆拓学对蛋白质相互作用的影响比化学多样性更大,这主要是由构建块选择驱动的.

科学领域:

药用化学医学化学
化学生物学化学生物学
药物发现药物发现药物发现

背景情况:

DNA编码库 (DEL) 是识别候选药物的强大工具.
德尔合成依赖于在特定拓中组合构建块的组合组装.
了解DEL设计原则对于优化图书馆性能至关重要.

研究的目的:

分析图书馆拓对DEL特性和化学多样性的影响.
为拓赋值引入一个描述符 (DELTA) 并评估DEL拓景观.
研究拓学对化学空间覆盖和蛋白质相互作用的影响.

主要方法:

探索DEL图书馆拓及其对化学多样性的影响.
介绍和应用DEL拓赋值 (DELTA) 描述符.
用NAD/NADP结合蛋白进行生成地形绘图和对接研究.

主要成果:

建筑块的选择对化学空间覆盖面的影响比DEL拓更大.
描述符的选择 (2D与3D) 影响了化学结构的观察到的聚类.
正如对接研究所显示的那样,DEL拓显著影响与 protein的潜在相互作用.

结论:

对于定义化学空间,DEL拓比以前认为的不那么重要.
拓学对化学空间分析的影响是取决于描述器.
德尔拓在调节标蛋白相互作用方面发挥着重要作用,影响候选药物的适用性.

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