预测水溶性有机化合物的紫外/可见吸收最大值并生成新的有机化合物库。

IF 4.8 2区化学 Q1 SPECTROSCOPY Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-03-05 Epub Date: 2024-11-19 DOI:10.1016/j.saa.2024.125453

Aftab Farrukh , Ibrahim A. Shaaban , Mohammed A. Assiri , Mudassir Hussain Tahir , Zeinhom M. El-Bahy

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引用次数: 0

摘要

在这项研究中，利用机器学习（ML）预测了有机化合物的紫外/可见吸收最大值。我们评估了四种 ML 模型，其中梯度提升模型表现最佳。我们还分析了特征的重要性。利用基于 Python 的工具，我们生成并可视化了一组新的 5,000 种有机化合物。我们根据预测的紫外/可见吸收最大值对这些化合物进行了筛选，选出了具有红移吸收的化合物。对合成可得性的评估表明，大多数被选中的化合物都比较容易合成。

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UV/visible absorption maxima prediction of water-soluble organic compounds and generation of library of new organic compounds

In this study, UV/visible absorption maxima of organic compounds are predicted with the help of machine learning (ML). Four ML models are evaluated, the gradient boosting model has performed best. We also analyzed feature importance. Using Python-based tools, we generated and visualized a new set of 5,000 organic compounds. These compounds were screened based on their predicted UV/visible absorption maxima, selecting those with red-shifted absorption. The assessment of synthetic accessibility indicated that most of the chosen compounds are relatively easy to synthesize.

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来源期刊

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 物理-光谱学

CiteScore

8.40

自引率

11.40%

发文量

1364

审稿时长

40 days

期刊介绍： Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.