Quantitative Structure Property | List of Frontiers open access articles

Original Research

Published on 04 Apr 2022

Radical Scavenging Mechanisms of Phenolic Compounds: A Quantitative Structure-Property Relationship (QSPR) Study

in Food Chemistry

Melanie Platzer
Sandra Kiese
Thorsten Tybussek
Thomas Herfellner
Franziska Schneider
Ute Schweiggert-Weisz
Peter Eisner

Frontiers in Nutrition

doi 10.3389/fnut.2022.882458

30,784 views
258 citations

Original Research

Published on 18 Apr 2024

Uses of degree-based topological indices in QSPR analysis of alkaloids with poisonous and healthful nature

in Chemical Physics and Physical Chemistry

Muhammad Waheed Rasheed
Abid Mahboob
Iqra Hanif

Frontiers in Physics

doi 10.3389/fphy.2024.1381887

4,551 views
21 citations

Original Research

Published on 15 Oct 2025

On computation of information entropy measures for certain fractal molecular architectures

in Theoretical and Computational Chemistry

S. Roy
P. Noah Antony Daniel Renai
K. Jyothish

Frontiers in Chemistry

doi 10.3389/fchem.2025.1677841

2,249 views

Perspective

Published on 08 Dec 2015

Insight into the Functionality of Microbial Exopolysaccharides by NMR Spectroscopy and Molecular Modeling

in Microbiotechnology

Flemming H. Larsen
Søren B. Engelsen

Frontiers in Microbiology

doi 10.3389/fmicb.2015.01374

6,181 views
16 citations

Original Research

Published on 03 Jun 2025

Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugs

in Theoretical and Computational Chemistry

Simran Kour
J. Ravi Sankar

Frontiers in Chemistry

doi 10.3389/fchem.2025.1603948

2,173 views
3 citations

Original Research

Published on 08 Aug 2024

Utilizing topological indices in QSPR modeling to identify non-cancer medications with potential anti-cancer properties: a promising strategy for drug repurposing

in Theoretical and Computational Chemistry

Shamaila Yousaf
Komal Shahzadi

Frontiers in Chemistry

doi 10.3389/fchem.2024.1410882

3,017 views
8 citations

Original Research

Accepted on 20 Apr 2026

Face Reverse Degree Topological Analysis of TP-COFs, Existence of Isentropic COFs and Spectral Characteristics

in Theoretical and Computational Chemistry

Thirsha Rajendran
Micheal Arockiaraj
Arul Jeya Shalini
Huda M Alshanbari
Nawal Al-Hoshani

Frontiers in Chemistry

191 views

Original Research

Published on 09 Jul 2024

Elucidating structure–property relationships of guar gum biomolecules: insights from M-polynomial and QSPR modeling

in Theoretical and Computational Chemistry

Waheed Khalid
Shamaila Yousaf

Frontiers in Chemistry

doi 10.3389/fchem.2024.1410876

2,305 views
5 citations

Original Research

Published on 06 Jan 2023

Computational design of quinone electrolytes for redox flow batteries using high-throughput machine learning and theoretical calculations

in Computational Methods in Chemical Engineering

Fei Wang
Jipeng Li
Zheng Liu
Tong Qiu
Jianzhong Wu
Diannan Lu

Frontiers in Chemical Engineering

doi 10.3389/fceng.2022.1086412

5,224 views
7 citations

Original Research

Accepted on 20 Apr 2026

QSPR Analysis of the Drugs Used to Treat Major Depressive Disorder Using Degree and Neighborhood Degree Based Indices

in Medicinal and Pharmaceutical Chemistry

Jeni Godlin JJ
Radha S

Frontiers in Chemistry

141 views

Original Research

Published on 12 Feb 2024

Exploring spectrum-based descriptors in pharmacological traits through quantitative structure property (QSPR) analysis

in Mathematical Physics

Ali Raza
Muhammad Mobeen Munir

Frontiers in Physics

doi 10.3389/fphy.2024.1348407

2,658 views
16 citations

Original Research

Published on 02 May 2025

Mathematical modeling and estimation of physicochemical characteristics of pneumonia treatment drugs through a novel approach K-Banhatti topological descriptors

in Theoretical and Computational Chemistry

Abdul Rauf Khan
Ifra Naeem
Fairouz Tchier
Fikadu Tesgera Tolasa
Shahid Hussain

Frontiers in Chemistry

doi 10.3389/fchem.2025.1564809

2,129 views
1 citation

Original Research

Published on 19 Dec 2024

New reverse sum Revan indices for physicochemical and pharmacokinetic properties of anti-filovirus drugs

in Theoretical and Computational Chemistry

W. Tamilarasi
B. J. Balamurugan

Frontiers in Chemistry

doi 10.3389/fchem.2024.1486933

2,534 views
8 citations

Original Research

Published on 17 Jan 2025

Exploring a novel approach for computing topological descriptors of graphene structure using neighborhood multiple M-polynomial

in Mathematics of Computation and Data Science

Tumiso Kekana
Kazeem Olalekan Aremu
Maggie Aphane

Frontiers in Applied Mathematics and Statistics

doi 10.3389/fams.2024.1508134

2,178 views
1 citation

Original Research

Published on 10 Apr 2026

Predictive modeling and ranking of physicochemicals in Aegle marmelos using topological indices and multi-criteria decision-making techniques

in Medicinal and Pharmaceutical Chemistry

Aditya Narayan Bhandari
Jaganathan B

Frontiers in Chemistry

doi 10.3389/fchem.2026.1740913

528 views

Original Research

Published on 18 Apr 2024

Analyzing the role of reducible molecular descriptors and thermodynamic aspects of anti-tuberculosis drugs via QSPR study

in Chemical Physics and Physical Chemistry

Sajid Mahboob Alam
Niat Nigar
Muhammad Waheed Rasheed
Laiba Amin

Frontiers in Physics

doi 10.3389/fphy.2024.1383216

3,282 views
6 citations

Articles

Radical Scavenging Mechanisms of Phenolic Compounds: A Quantitative Structure-Property Relationship (QSPR) Study

Uses of degree-based topological indices in QSPR analysis of alkaloids with poisonous and healthful nature

On computation of information entropy measures for certain fractal molecular architectures

Insight into the Functionality of Microbial Exopolysaccharides by NMR Spectroscopy and Molecular Modeling

Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugs

Utilizing topological indices in QSPR modeling to identify non-cancer medications with potential anti-cancer properties: a promising strategy for drug repurposing

Face Reverse Degree Topological Analysis of TP-COFs, Existence of Isentropic COFs and Spectral Characteristics

Elucidating structure–property relationships of guar gum biomolecules: insights from M-polynomial and QSPR modeling

Computational design of quinone electrolytes for redox flow batteries using high-throughput machine learning and theoretical calculations

QSPR Analysis of the Drugs Used to Treat Major Depressive Disorder Using Degree and Neighborhood Degree Based Indices

Exploring spectrum-based descriptors in pharmacological traits through quantitative structure property (QSPR) analysis

Mathematical modeling and estimation of physicochemical characteristics of pneumonia treatment drugs through a novel approach K-Banhatti topological descriptors

New reverse sum Revan indices for physicochemical and pharmacokinetic properties of anti-filovirus drugs

Exploring a novel approach for computing topological descriptors of graphene structure using neighborhood multiple M-polynomial

Predictive modeling and ranking of physicochemicals in Aegle marmelos using topological indices and multi-criteria decision-making techniques

Analyzing the role of reducible molecular descriptors and thermodynamic aspects of anti-tuberculosis drugs via QSPR study