A QSPR analysis of physical properties of antituberculosis drugs using neighbourhood degree-based topological indices and support vector regression

被引：14

作者：

Abubakar, Muhammad Shafii ^{[1
]}

Aremu, Kazeem Olalekan ^{[1
,2
]}

Aphane, Maggie ^{[1
]}

Amusa, Lateef Babatunde ^{[3
]}

机构：

[1] Sefako Makgatho Hlth Sci Univ, Dept Math & Appl Math, POB 60, ZA-0204 Pretoria, South Africa

[2] Usmanu Danfodiyo Univ Sokoto, Dept Math, PMB 2346, Sokoto, Sokoto, Nigeria

[3] Univ Ilorin, Dept Stat, PMB 1515, Ilorin, Kwara, Nigeria

来源：

HELIYON | 2024年 / 10卷 / 07期

关键词：

Neighbourhood degree-based topological; indices; QSPR analysis; Antituberculosis drugs; Support vector regression;

D O I：

10.1016/j.heliyon.2024.e28260

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Topological indices are molecular descriptors used in QSPR modelling to predict the physicochemical properties of molecules. Topological indices are used in numerous applications in drug design. In this work, we compute the neighbourhood degree-based topological indices of 15 antituberculosis drugs, we studied the QSPR analysis of these drugs using support vector regression. The efficiency of support vector regression is determined by comparing it with the classical linear regression. Our QSPR model further shows the superiority of the SVR model as a better predictive model in QSPR analysis of the physical properties of antituberculosis drugs. The findings in this study are a further contribution to the field of chemical graph theory and drug design, providing a deeper understanding of neighbourhood degree-based topological indices and their predictive capabilities in QSPR model.

引用

页数：27

共 49 条

[1] Neighborhood Versions of Geometric-Arithmetic and Atom Bond Connectivity Indices of Some Popular Graphs and Their Properties [J].