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z scores are the standardized values obtained after converting a normal distribution into a standard normal distribution. A z score is measured in units of the standard deviation. The z score tells you how many standard deviations the value x is above (to the right of) or below (to the left of) the mean, μ. Values of x that are larger than the mean have positive z scores, and values of x that are smaller than the mean have negative z scores. If x equals the mean, then x has a z score of...
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Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
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空间评分――小分子复杂性的综合拓指标.

Adrian Krzyzanowski1,2, Axel Pahl3, Michael Grigalunas1

  • 1Department of Chemical Biology, Max Planck Institute of Molecular Physiology, Otto-Hahn-Straße 11, 44227 Dortmund, Germany.

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|August 31, 2023
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概括

我们介绍了空间分数 (SPS),这是一个新的分子复杂度度量,比现有的措施更好地捕捉空间拓. 尺寸规范化的SPS (nSPS) 与生物活动相关,有助于合成规划.

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科学领域:

  • 药用化学 医学化学
  • 计算化学计算化学
  • 化学信息学 化学信息学

背景情况:

  • 现有的分子复杂度指标,如sp3混合碳的分数 (Fsp) 和立体碳的分数 (FCstereo),在全面表达分子拓和化学直觉方面存在局限性.
  • 这些得分往往无法捕捉分子内的原子的微妙空间排列.

研究的目的:

  • 引入一种新的评分系统,即空间评分 (SPS),用于量化分子复杂性.
  • 开发一个尺寸规范化版本 (nSPS),在粒度尺度上统一评估空间复杂性.
  • 证明SPS和nSPS在分析化学数据库和指导合成策略中的实用性.

主要方法:

  • 空间分数 (SPS) 的开发,作为一个基于FSP和FCstereo原则的经验分数系统.
  • 通过分子大小对SPS的规范化,以产生nSPS用于比较分析.
  • 应用nSPS分析自然产品和合成化合物的分布在化学数据库,如ChEMBL.

主要成果:

  • 该nSPS指标有效地区分天然产品和合成化合物.
  • 对ChEMBL数据库的分析显示,增加nSPS和增强的生物选择性和功效之间存在正相关性.
  • 在合成规划中,SPS在化学转化和中间体的比较分析中证明了它的实用性.

结论:

  • 空间分数 (SPS) 提供了比传统指标更全面,更直观的分子复杂性测量方法.
  • 尺寸规范化空间分数 (nSPS) 是分析生物活动数据和理解结构-活动关系的宝贵工具.
  • SPS为优化合成规划和评估化学反应提供了一个强大的框架.