Possum:利用概率特征向量识别和解释钾离子抑制剂。

IF 4.8 2区 医学 Q1 TOXICOLOGY
Mir Tanveerul Hassan, Hilal Tayara, Kil To Chong
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引用次数: 0

摘要

钾离子在细胞膜上的流动对促进激素分泌、上皮功能、维持电化学梯度和电脉冲形成等各种细胞过程起着至关重要的作用。钾离子抑制剂被认为是治疗癌症、肌无力、肾功能障碍、内分泌失调、细胞功能受损和心律失常的有前途的替代药物。因此,识别和了解钾离子抑制剂对调节离子通道中的离子流至关重要。在本研究中,我们创建了一个元模型 POSSUM,用于识别钾离子抑制剂。元模型的训练、测试和评估使用了两个不同的数据集。我们使用了七个特征描述和五个不同的分类器来构建 35 个基线模型。我们使用平均基尼指数得分来选择最佳基础模型和分类器。POSSUM 方法在最优概率特征向量上进行了训练。所提出的最优模型 POSSUM 在两个数据集上的表现都优于基准模型和现有方法。我们预计 POSSUM 将成为一个非常有用的工具,在寻找和筛选可能的钾离子抑制剂的过程中至关重要。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Possum: identification and interpretation of potassium ion inhibitors using probabilistic feature vectors.

The flow of potassium ions through cell membranes plays a crucial role in facilitating various cell processes such as hormone secretion, epithelial function, maintenance of electrochemical gradients, and electrical impulse formation. Potassium ion inhibitors are considered promising alternatives in treating cancer, muscle weakness, renal dysfunction, endocrine disorders, impaired cellular function, and cardiac arrhythmia. Thus, it becomes essential to identify and understand potassium ion inhibitors in order to regulate the ion flow across ion channels. In this study, we created a meta-model, POSSUM, for the identification of potassium ion inhibitors. Two distinct datasets were used for training, testing, and evaluation of the meta-model. We employed seven feature descriptors and five distinctive classifiers to construct 35 baseline models. We used the mean Gini index score to select the optimal base models and classifiers. The POSSUM method was trained on the optimal probabilistic feature vectors. The proposed optimal model, POSSUM, outperforms the baseline models and the existing methods on both datasets. We anticipate POSSUM will be a very useful tool and will be essential in the process of finding and screening possible potassium ion inhibitors.

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来源期刊
Archives of Toxicology
Archives of Toxicology 医学-毒理学
CiteScore
11.60
自引率
4.90%
发文量
218
审稿时长
1.5 months
期刊介绍: Archives of Toxicology provides up-to-date information on the latest advances in toxicology. The journal places particular emphasis on studies relating to defined effects of chemicals and mechanisms of toxicity, including toxic activities at the molecular level, in humans and experimental animals. Coverage includes new insights into analysis and toxicokinetics and into forensic toxicology. Review articles of general interest to toxicologists are an additional important feature of the journal.
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