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自由空间 - 一组新的商业可用的分子,用于成功发现

Mykola V Protopopov^1,2, Valentyna V Tararina^2,3, Fanny Bonachera⁴

¹Chemspace LLC, Kyiv, Ukraine.

Molecular informatics

|August 22, 2024

概括

药物发现现在使用大型化合物集的虚拟选. 一个新的"自由空间"数据集提供了高度可合成的分子,扩大了用于药物开发的化学探索.

科学领域:

药用化学医学化学
计算化学计算化学
药物发现药物发现药物发现

背景情况:

高性能虚拟查可用于药物发现的庞大化合物库的探索.
虚拟选的实用性取决于候选分子的化学可行性和药物相似性.
在药物设计中,Enamine REAL Space是利用大规模,编号数据集的成功例证.

研究的目的:

介绍和描述自由空间,这是一个新的数据集,由按需制造的化合物组成.
与现有的数据集相比,评估自由空间的合成可行性和化学多样性.
突出自由空间在增强打击寻找和打击引领活动方面的潜力.

主要方法:

基于合成可行性原则的自由空间数据集的生成.
基架和化学分析以比较自由空间与Enamine REAL Space和ChEMBL数据库化合物.
对自由空间内的化合物的合成成功率的评估.

主要成果:

自由空间包括按需制造的化合物,预测合成成功率高 (>75%).
与REAL Space和ChEMBL相比,脚手架和化学分析揭示了自由空间的独特化学特征.
自由空间代表了合成可访问的化学多样性的显著扩张.

结论:

自由空间数据集为药物发现提供了宝贵的资源,因为它提供了对新型,合成可行的化学物质的访问.
它独特的化学空间补充了现有的数据集,使早期药物开发的更全面的探索成为可能.
利用自由空间可以提高击中寻找和领先优化流程的效率和成功率.

关键词:

自由空间自由空间空间生成型地形绘制地图.击中发现的发现.

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