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

29,283 views
226 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

4,297 views
20 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

2,093 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

5,996 views
16 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

2,768 views
6 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

1,997 views
3 citations

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

2,217 views
3 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

4,947 views
5 citations

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

2,522 views
13 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

1,900 views

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

1,984 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

2,347 views
6 citations

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

3,059 views
5 citations

Original Research

Accepted on 19 Jan 2026

Novel Roman Domination-Based Graph Energies for QSPR Analysis of Neuroprotective Herbal Compounds in Alzheimer's Disease Treatment

in Theoretical and Computational Chemistry

Salini Jancy Rani A
Balamurugan Bommahalli Jayaraman

Frontiers in Chemistry

341 views

Original Research

Published on 27 May 2024

Predictive modeling and regression analysis of diverse sulfonamide compounds employed in cancer therapy

in Theoretical and Computational Chemistry

Muhammad Danish
Tehreem Liaquat
Farwa Ashraf
Shahid Zaman

Frontiers in Chemistry

doi 10.3389/fchem.2024.1413850

3,064 views
8 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

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

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

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

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

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

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

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

Novel Roman Domination-Based Graph Energies for QSPR Analysis of Neuroprotective Herbal Compounds in Alzheimer's Disease Treatment

Predictive modeling and regression analysis of diverse sulfonamide compounds employed in cancer therapy