基于物理的贝叶斯优化对合规集群增量进行了优化
Ivan A Bespalov1,2, Nikolai V Krivoshchapov1, Alexey A Lisov1
1N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect 29, 119991 Moscow, Russian Federation.
Journal of chemical information and modeling
|June 5, 2025
概括
这项研究引入了一种新的贝叶斯优化方法,用于在计算化学中找到缺失的分子构造. 该算法通过提高符合性多样性和效率来增强分子灵活性分析.
科学领域:
- 计算化学的计算化学
- 分子建模分子建模
- 药物发现 药物发现 药物发现
背景情况:
- 在计算化学中,分子灵活性对于反应建模和分子对接等应用至关重要.
- 目前的构造性搜索方法缺乏对错过重要的分子构造的保证.
- 识别错过的对象对准确的计算化学分析至关重要.
研究的目的:
- 开发一种新的算法,用于构造组合增强,特别是定位缺失的构造器.
- 提高分子形状组合的准确性和完整性.
- 解决现有方法的局限性,以保证全面的 conformational 采样.
主要方法:
- 实现一个贝叶斯优化算法用于结构搜索.
- 利用基于物理,扭力潜力的核心函数.
- 引入一项新的采集功能,旨在通过潜在能源表面勘探来增强符合性多样性.
主要成果:
- 开发的贝叶斯优化算法有效地识别了现有集合中缺失的符合性.
- 该方法在定位新形状方面表现出高效率.
- 这种方法成功地增加了分子组合中的符合性多样性.
结论:
- 拟议的贝叶斯优化算法为构造集成增强提供了一个有效的解决方案.
- 这种方法提高了计算化学研究的可靠性,通过确保更全面的构造性采样.
- 该算法对药物发现和分子建模中的应用具有前景,其中分子灵活性是关键.
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