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Updated: Jul 16, 2025

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通过生成的数据库GDB-13s扩大生物活性碎片空间.

Ye Buehler1, Jean-Louis Reymond1

  • 1Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland.

Journal of chemical information and modeling
|September 18, 2023
PubMed
概括

药物化学家可以通过分析大型分子数据库来发现新的药物设计片段. 这项研究确定了简单的,可合成的环碎片 (RF) 和富含生物活性化合物的非循环碎片 (AF).

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Mass Spectrometry: Molecular Fragmentation Overview01:20

Mass Spectrometry: Molecular Fragmentation Overview

The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can...
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