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Updated: Jun 10, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
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用专家产品的化学语言模型来导航超大虚拟化学空间

Shuya Nakata1, Yoshiharu Mori1, Shigenori Tanaka1

  • 1Graduate School of System Informatics, Kobe University, Kobe 657-8501, Japan.

Journal of chemical information and modeling
|October 16, 2024
PubMed
概括

专家产品 (PoE) 化学语言模型能够在广的化学空间中控制生成新药化合物. 这种方法确保化合物具有所需的特性,并且可以通过合成获得,从而加速药物发现.

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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With increased substitution on the alkyl halide,...
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When a nucleophile and an alkyl halide react, nucleophilic substitution and β-elimination reactions compete to generate products.
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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
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The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
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The elemental makeup of a compound defines its chemical identity, and chemical formulas are the most concise way of representing this elemental makeup. When a compound’s formula is unknown, measuring the mass of its constituent elements is often the first step in determining the formula experimentally.
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