使用M多项式基于生物相容多糖的拓索引对ADME属性的预测建模
W Eltayeb Ahmed1, Muhammad Naeem2, Muhammad Kamran Siddiqui3
1Department of Mathematics and Statistics, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Saudi Arabia.
M多项式索引准确地预测了德克斯和奇托的药物特性,增强了生物相容的输送系统. 一个Python工具自动化计算用于计算药物设计的计算.
科学领域:
- * 材料科学和计算化学
- *专注于聚合物表征和化学信息学.
背景情况:
- * 德克斯和奇托是生物相容,可生物降解的天然多糖,具有多种应用.
- * 了解它们的结构性质对于药物输送和生物医学工程至关重要.
- *拓描述符提供了一个模拟复杂分子结构的方法.
研究的目的:
- *使用边缘/连接性分区技术计算德克斯和基多的M多项式索引.
- * 评估这些指数对多环药物与ADME相关的物理化学性质的预测能力.
- * 开发用于预测药物特性的计算模型和用于自动化索引计算的工具.
主要方法:
- *计算德克斯和奇托的M多项式指数.
- * 应用各种多重回归模型 (SVR,拉索,,弹性网,MLR).
- *使用交叉验证和外部测试指标 (R2,R,RMSE,p值) 的统计验证.
主要成果:
- *M多项式指数可靠地预测了关键药物特性,如分子量,精确质量和摩尔折射率.
- * 几种回归模型显示出出色的预测强度 (例如,R2>0.9) 和统计学意义.
- * 开发了一个Python工具,用于自动化M多项式索引计算,提高效率.
结论:
- *M多项式索引是模拟药物行为的有价值的拓描述符.
- * 这些指数显示出基于多糖的系统的计算药物设计的巨大潜力.
- *这些发现支持拓描述符在预测药物特性方面的生物相关性.
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