基于复杂值的灵活神经树和负样本选择算法的糖尿病复合关系识别
1Library, Zaozhuang University, Zaozhuang, 277160, China.
Current computer-aided drug design
|June 11, 2024
概括
这项研究引入了一种使用复杂值灵活神经树 (CVFNT) 模型和负样本选择的新方法,以准确地选草药中的糖尿病化合物用于网络药理学. 这种方法改善了化合物选择,以便更好地进行治疗分析.
科学领域:
- 计算化学是一种计算化学.
- 药理学 药理学是指药理学的学科.
- 生物信息学是一种生物信息学.
背景情况:
- 虚拟查 (VS) 在网络药理学中至关重要,用于从大型化合物库中识别潜在的候选药物.
- 精确的化合物选对于可靠的网络构建,目标识别和药物发现途径分析至关重要.
研究的目的:
- 在网络药理学中,提高选草药化合物用于糖尿病治疗的准确性.
- 提出一种新的方法,将一个复杂值的灵活神经树 (CVFNT) 模型与负样本选择算法相结合.
主要方法:
- 通过文献审查确定了与糖尿病相关的目标.
- 在公共数据库中搜索与这些目标相关的活性化合物.
- 开发了一个负样本选择算法,使用Tanimoto指数创建一组非活性化合物.
- 采用优化的CVFNT模型来选有效的候选化合物.
主要成果:
- 拟议的方法在各种指标 (TPR,FPR,精度,特异性,F1,AUC,ROC曲线) 上表现优于八种经典分类器.
- 成功预测了Liangxue Sanyu Decoction中的18种化合物,这些化合物与糖尿病治疗有关.
结论:
- 基于CVFNT的新方法显著提高了与糖尿病相关化合物虚拟查的准确性.
- 这种方法提供了一个强大的工具,用于识别糖尿病管理中草药中的潜在治疗剂.
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