r-BRICS - 一个修订的BRICS模块,可以打破环状结构和碳链
Leili Zhang1, Vasumitra Rao1, Wendy Cornell1
1IBM Thomas J. Watson Research Center, 1101 Kitchawan Road, Yorktown Heights, NY, 10598, USA.
ChemMedChem
|August 13, 2023
概括
一种新的方法,修订BRICS (r-BRICS),提供了更灵活的分子碎片化. 这种方法比传统的金国家产生更小,更多的碎片,增强机器学习和药物发现的应用.
科学领域:
- 计算化学是一种计算化学.
- 化学信息学 化学信息学
背景情况:
- 分子碎片化对于机器学习,分子建模和药物发现至关重要.
- 像BRICS这样的现有工具往往会产生很大的碎片,限制它们对特定任务的实用性.
- 挑战包括完整的长线链,连接/融合的环,和含的组.
研究的目的:
- 开发一种新的分子碎片化方法,以提高灵活性.
- 解决现有的碎片化工具的局限性,特别是金国家.
- 为了产生更小,更多的,和独特的分子碎片.
主要方法:
- 开发一个修订的金国家 (r-BRICS) 算法.
- 将r-BRICS应用于各种各样的分子.
- 由r-BRICS与BRICS产生的碎片大小和多样性的比较.
主要成果:
- 与BRICS相比,r-BRICS成功地产生了较小的分子碎片.
- 修订后的方法允许更局部化的碎片评估.
- r-BRICS产生了一个碎片数据库,其中具有更高数量的独特的小碎片.
结论:
- r-BRICS为分子碎片化提供了更灵活和多样化的方法.
- 生成的较小碎片对基于碎片的机器学习,粗粒度和联体蛋白相互作用研究有好处.
- 来自r-BRICS的小片段的多样性增加显示了基于片段的药物发现的前景.
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