K1K2NN:基于邻居的新型多标签分类方法,用于预测COVID-19药物副作用
Pranab Das1, Dilwar Hussain Mazumder1
1Department of Computer Science & Engineering, National Institute of Technology Nagaland, Chumukedima, Dimapur, Nagaland 797103, India.
Computational biology and chemistry
|April 5, 2024
概括
预测COVID-19药物的副作用至关重要. 一个新的K1K2近邻 (K1K2NN) 模型使用分子描述符和化学结构准确预测药物SE,提高药物开发安全性.
科学领域:
- 计算化学计算化学
- 药物发现 药物发现 药物发现
- 生物信息学是一种生物信息学.
背景情况:
- COVID-19 治疗选择有限,药物副作用 (SE) 构成长期健康风险.
- 准确预测COVID-19药物SE对于安全的药物开发至关重要.
- 现有的模型通常专注于COVID-19以外的疾病,需要专门的预测工具.
研究的目的:
- 提出一种新的K1K2近邻 (K1K2NN) 分类器,用于预测COVID-19药物副作用.
- 为了利用分子描述符和1D化学结构来进行SE预测.
- 开发一种高效的模型,其性能优于现有的多标签分类器.
主要方法:
- 开发了一个新的K1K2近邻 (K1K2NN) 分类器.
- 该模型利用了17个分子描述符和药物的1D化学结构.
- 它采用基于K1最近邻居的投票机制,以及K2最近SE邻居的Jaccard相似性.
主要成果:
- 该K1K2NN模型实现了97.53%的高准确度,用于预测药物SE.
- 与最先进的多标签分类器相比,该模型表现出更高的性能.
- 在基因表达签名数据集上显示了成功的应用和验证.
结论:
- 拟议的K1K2NN模型对于预测COVID-19药物副作用是有效和准确的.
- 这种方法提高了COVID-19药物开发的安全性和效率.
- 该模型的稳定性由其在各种生物数据集上的表现证实.
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