Topological Indices of Total Graph and Zero Divisor Graph of Commutative Ring: A Polynomial Approach by Sourav Mondal, Muhammad Imran, Nilanjan De, Anita Pal

“…The topological index is utilized as a significant tool in the study of the quantitative structure activity relationship (QSAR) and quantitative structures property relationship (QSPR) which correlate a molecular structure to its different properties and activities. …”
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Theoretical Analysis of Superphenalene Using Different Kinds of VDB Indices by K. Julietraja, Ammar Alsinai, Abdu Alameri

“…These TIs are essential to exploring chemical compounds using theoretical techniques like QSAR/QSPR methods. Superphenalene is a large polycyclic aromatic hydrocarbon molecule which has been quickly gaining importance as a building block for alternate energy providers due to its photovoltaic properties. …”
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Eccentricity-Based Topological Invariants of Dominating David-Derived Networks by Muhammad Imran, Mian Muhammad Zobair, Hani Shaker

“…Topological indices are scientific contemplations of a graph that outline its subatomic topology and are graph-invariant. In a QSAR/QSPR study, topological indices are utilized to anticipate the physico-concoction resources and bioactivity of compounds. …”
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Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives by Yousra Abdel-Mottaleb, M. S. A. Abdel-Mottaleb

“…The great medical importance of these and similar molecular systems requires research on their quantitative structure-activity relationships (QSAR) in order to further improve our knowledge about how receptor binding, selectivity, and pharmacological effects are achieved. …”
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On Wiener Polarity Index and Wiener Index of Certain Triangular Networks by Mr. Adnan, Syed Ahtsham Ul Haq Bokhary, Muhammad Imran

“…Quantitative structure activity relationships (QSAR) showed that they also describe other quantities including the parameters of its critical point, density, surface tension, viscosity of its liquid phase, and the van der Waals surface area of the molecule. …”
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The General (α,3)-Path Connectivity Indices of Polycyclic Aromatic Hydrocarbons by Haiying Wang, Chuantao Li

“…The general (α,t)-path connectivity index of a molecular graph originates from many practical problems such as three-dimensional quantitative structure-activity (3D QSAR) and molecular chirality. It is defined as Rtα(G)=∑Pt=vi1vi2⋯vit+1⊆G[d(vi1)d(vi2)⋯d(vit+1)]α, where the summation is taken over all possible paths of length t of G and we do not distinguish between the paths vi1vi2⋯vit+1 and vit+1⋯vi2vi1. …”
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Milk-derived bioactive peptides by Phareichon Kashung, Devi Karuthapandian

“…In the bioinformatics approach, databases, QSAR modeling, molecular docking and design of experiments (DoE) with response surface methodology are employed for identification and characterization of bioactive peptides from milk proteins. …”
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Modified Zagreb Connection Indices for Benes Network and Related Classes by Wenhu Wang, Asma Nisar, Asfand Fahad, Muhammad Imran Qureshi, Abdu Alameri

“…TIs are also the essential tools for quantitative structure activity relationship (QSAR) as well as quantity structure property relationships (QSPR). …”
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On Topological Indices for New Classes of Benes Network by Aftab Hussain, Muhammad Numan, Nafisa Naz, Saad Ihsan Butt, Adnan Aslam, Asfand Fahad

“…The TIs are a vital tool for quantitative structure activity relationship (QSAR) and quantity structure property relationship (QSPR). …”
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A New Ridge-Type Estimator for the Gamma Regression Model by Adewale F. Lukman, Issam Dawoud, B. M. Golam Kibria, Zakariya Y. Algamal, Benedicta Aladeitan

“…The known linear regression model (LRM) is used mostly for modelling the QSAR relationship between the response variable (biological activity) and one or more physiochemical or structural properties which serve as the explanatory variables mainly when the distribution of the response variable is normal. …”
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On Topological Descriptors of Certain Metal-Organic Frameworks by Peng Xu, Mehran Azeem, Muhammad Mubashir Izhar, Syed Mazhar Shah, Muhammad Ahsan Binyamin, Adnan Aslam

“…The importance of topological indices is due to their use as descriptors in QSPR/QSAR modeling. QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships) are mathematical correlations between a specified molecular property or biological activity and one or more physicochemical and/or molecular structural properties. …”
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Structure-Activity Relationships of 3,3′-Phenylmethylene-bis-4-hydroxycoumarins: Selective and Potent Inhibitors of Gram-Positive Bacteria by Kanokporn Petnapapun, Warinthorn Chavasiri, Pornthep Sompornpisut

“…This finding is roughly described by the predicted poorer docked structure of the derivatives to a homology model of S. aureus flavoprotein. 3D-QSAR study highlighted structural features around the substituted benzene ring of dicoumarols as the antibacterial activity. …”
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On the Eccentric Connectivity Polynomial of ℱ-Sum of Connected Graphs by Muhammad Imran, Shehnaz Akhter, Zahid Iqbal

“…The ECI has been widely used for analyzing both the boiling point and melting point for chemical compounds and medicinal drugs in QSPR/QSAR studies. As the extension of ECI, the ECP also performs a pivotal role in pharmaceutical science and chemical engineering. …”
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Degree-Based Entropy for a Non-Kekulean Benzenoid Graph by Md. Ashraful Alam, Muhammad Usman Ghani, Muhammad Kamran, Muhammad Shazib Hameed, Riaz Hussain Khan, A. Q. Baig

“…Using topological indices, the biological activity of the underlying structure is linked to its physical properties in (QSPR/QSAR) research. There is a wide range of topological indices accessible, including degree-based indices, which are used in this work. …”
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Design, Synthesis, Characterization, and Computational Studies on Benzamide Substituted Mannich Bases as Novel, Potential Antibacterial Agents by Suman Bala, Neha Sharma, Anu Kajal, Sunil Kamboj

“…The compounds were subjected to QSAR by multilinear regression using Analyze it version 3.0 software, and four statistically sound models were developed with R2 (0.963–0.997), Radj2 (0.529–0.982), and Q2 (0.998–0.999) with good F (2.35–65.56) values.…”
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Machine Learning-Assisted Drug Repurposing Framework for Discovery of Aurora Kinase B Inhibitors by George Nicolae Daniel Ion, George Mihai Nitulescu, Dragos Paul Mihai

“…<b>Methods:</b> This study introduces a machine learning-assisted drug repurposing framework integrating quantitative structure-activity relationship (QSAR) modeling, molecular fingerprints-based classification, molecular docking, and molecular dynamics (MD) simulations. …”
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Co odróżnia ekotoksykologię od ekologii? by Bożena Sosak-Świderska

“…Research into the transport and chemical transformation of substances has become the field of environmental chemistry, which makes use of analytical techniques (for example QSAR). Ecotoxicology or environmental toxicology and ecology have distinct research programs that identify different problems and that take different things for granted. …”
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CCL21-CCR7 blockade prevents neuroinflammation and degeneration in Parkinson’s disease models by Felipe Saceanu Leser, Flavio de Souza Júnyor, Iohanna Bianca Pagnoncelli, Anna Beatriz Delgado, Isabelle Medeiros, Ana Clara Campanelli Nóbrega, Brenda da Silva Andrade, Maiara Nascimento de Lima, Nícolas Emanoel da Silva, Laurent Jacob, Kevin Boyé, Luiz Henrique Medeiros Geraldo, Alessandra Mendonça Teles de Souza, Tatiana Maron-Gutierrez, Hugo Castro-Faria-Neto, Cristian Follmer, Carolina Braga, Gilda Angela Neves, Anne Eichmann, Luciana Ferreira Romão, Flavia Regina Souza Lima

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Predicting Flash Point of Organosilicon Compounds Using Quantitative Structure Activity Relationship Approach by Chen-Peng Chen, Chan-Cheng Chen, Hsu-Fang Chen

“…In this work, the FPs of 236 organosilicon compounds were collected and used to construct a quantitative structure activity relationship (QSAR) model for predicting their FPs. The CODESSA PRO software was adopted to calculate the required molecular descriptors, and 350 molecular descriptors were developed for each compound. …”
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In Silico Study of Alkaloids: Neferine and Berbamine Potentially Inhibit the SARS-CoV-2 RNA-Dependent RNA Polymerase by Rishab Marahatha, Asmita Shrestha, Kabita Sharma, Bishnu P. Regmi, Khaga Raj Sharma, Pramod Poudel, Ram Chandra Basnyat, Niranjan Parajuli

“…The molecular docking analysis predicted that naturally occurring alkaloids can bind with RNA-dependent RNA-polymerase (RdRP). The QSAR analysis was conducted by using the way2drug/PASS online web resource, and the pharmacokinetics and toxicity properties of these alkaloids were predicted using pkCSM, SwissADME, and ProTox-II webserver. …”
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