基于附着原子数量的高度选择性原子拓指数的开发和独特性测试
Yue Luan1, Xianlan Li1, Dingling Kong1
1Henan Engineering Research Center of Industrial Circulating Water Treatment, Henan Joint International Research Laboratory of Environmental Pollution Control Materials, Henan University, Kaifeng, 475004, China.
Journal of molecular graphics & modelling
|March 13, 2024
概括
一个新的原子拓索引,aATID,可以识别化学中的等价原子. 一个修改后的索引,2-aATID,确保了QSPR研究的独特原子识别.
科学领域:
- 化学图形理论 化学图形理论
- 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:
- 现有的原子图理论指数,如 aEAID 和 ATID,有其局限性.
- 对于数据分析来说,需要一个高度选择性的索引来识别化学结构中的等价原子,这对于数据分析至关重要.
研究的目的:
- 引入和验证一个新的原子拓指数,aATID,用于识别等价的原子.
- 通过开发一个修改后的索引,2-aATID,以确保独特的原子歧视来解决aATID的局限性.
- 将这些指数应用于量化结构与属性关系 (QSPR) 研究中的数据预处理.
主要方法:
- aATID指数是根据附着的原子数量计算的,省略了键类型.
- 在阿尔干的虚拟数据集和来自NCI和PubChem数据库的真实数据集上测试了aATID的独特性.
- 2-aATID指数是通过结合距离因子来开发的,以解决与aATID发现的退化.
- 2-aATID指数在广泛的基和PubChem条目数据集上得到了验证.
主要成果:
- aATID指数显示出高选择性,但在含有20个碳的基中发现了四对退化的原子.
- 修改后的2-aATID指数在大型虚拟和真实化学数据集中显示出完全的独特性,包括子和PubChem条目.
- 无论是aATID还是2-aATID都成功地在大型现实数据集中对单个原子进行了区分.
结论:
- aATID指数是识别等价原子的宝贵工具,特别是在QSPR数据预处理中.
- 2-aATID指数提供了增强的独特性,解决了aATID的局限性,并确保了可靠的原子歧视.
- 这些指数有助于在化学信息学和QSPR建模中更准确和更有效的数据预处理.
相关概念视频
Degree of Unsaturation
7.8K
The degree of unsaturation (U), or index of hydrogen deficiency (IHD), is defined as the difference in the number of pairs of hydrogen atoms between the compound and the acyclic alkane with the same number of carbon atoms. Each double bond or ring costs two hydrogen atoms compared to a saturated analog and results in one degree of unsaturation.
The degree of unsaturation for hydrocarbons is U = (2C + 2 − H) / 2, where C is the number of carbon atoms and H is the number of hydrogen atoms.
The degree of unsaturation for hydrocarbons is U = (2C + 2 − H) / 2, where C is the number of carbon atoms and H is the number of hydrogen atoms.
7.8K
Hydrogen Bonds
121.3K
Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
121.3K
2D NMR: Overview of Heteronuclear Correlation Techniques
177
Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
177
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)
1.0K
When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
1.0K
Aromatic Hydrocarbon Cations: Structural Overview
2.8K
Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...
Removing one hydrogen from the intervening CH2 group...
2.8K
DNA Topoisomerases
31.3K
Topoisomerases are enzymes that relax overwound DNA molecules during various cell processes, including DNA replication and transcription. These enzymes regulate positive and negative DNA supercoiling without changing the nucleotide sequence. DNA overwinding in a clockwise direction results in positively supercoiled DNA, whereas underwinding in a counterclockwise direction produces negatively supercoiled DNA.
Types and Mechanism of action
Topoisomerases are divided into two main types. ...
Types and Mechanism of action
Topoisomerases are divided into two main types. ...
31.3K


