Using Topomer Comparative Molecular Field Analysis to Elucidate Activity Differences of Aminomethylenethiophene Derivatives as Lysyl Oxidase Inhibitors: Implications for Rational D... by Jing Han, Guochao Yan, Jianping Feng, Xianglin Yang, Yuan Zhou

“…Topomer comparative molecular field analysis (topomer CoMFA) is applied to the quantitative structure-activity relationship (QSAR) study of aminomethylenethiophene (AMT) derivatives as lysyl oxidase (LOX) inhibitors. …”
Get full text

Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives by Sorana D. Bolboaca, Lorentz Jäntschi

“…Quantitative structure-activity relationship (qSAR) models are used to understand how the structure and activity of chemical compounds relate. …”
Get full text

Predicting deamidation and isomerization sites in therapeutic antibodies using structure-based in silico approaches by David Hoffmann, Joschka Bauer, Markus Kossner, Andrew Henry, Anne R. Karow-Zwick, Giuseppe Licari

“…The resulting quantitative structure-activity relationship (QSAR) model was trained using previously published forced degradation data from 57 clinical-stage mAbs. …”
Get full text

A Quantitative Structure-Activity Relationship and Molecular Modeling Study on a Series of Heteroaryl- and Heterocyclyl-Substituted Imidazo[1,2-a]Pyridine Derivatives Acting as Aci... by Neeraj Agarwal, Anubha Bajpai, Satya P. Gupta

“…A quantitative structure-activity relationship (QSAR) and molecular docking study has been performed on a series of heteroaryl- and heterocyclyl-substituted imidazo[1,2-a]pyridine derivatives acting as acid pump antagonists in order to have a better understanding of the mechanism of H+/K+-ATPase inhibition. …”
Get full text

Comparative Molecular Field Analysis (CoMFA) for Thiotetrazole Alkynylacetanilides, a Non-Nucleoside Inhibitor of HIV-1 Double Mutant K103N/Y181C Reverse Transcriptase by Sivan Sree Kanth, Kotla Sai Abhishake, Manga Vijjulatha

“…The information rendered by 3D QSAR model may afford valuable clues to optimize the lead and design new potential inhibitors…”
Get full text

On the Temperature Indices of Molecular Structures of Some Networks by Akbar Jahanbani, Rana Khoeilar, Murat Cancan

“…The topological index is a molecular predictor that is commonly supported in the research of QSAR of pharmaceuticals to numerically quantify their molecular features. …”
Get full text

Computer-Aided Classification of New Psychoactive Substances by Alina Bărbulescu, Lucica Barbeș, Cristian-Ştefan Dumitriu

“…The appearance on the free market of synthetic cannabinoids raised the researchers’ interest in establishing their molecular similarity by QSAR analysis. A rigorous criterion for classifying drugs is their chemical structure. …”
Get full text

On Computation of Degree-Based Entropy of Planar Octahedron Networks by Tian-Le Sun, Haidar Ali, Bilal Ali, Usman Ali, Jia-Bao Liu, Parvez Ali

“…To analyze the biocompatibility of the compounds, topological indices are used in the research of QSAR/QSPR studies. The degree-based entropy is inspired by Shannon’s entropy. …”
Get full text

Valency-Based Topological Properties of Linear Hexagonal Chain and Hammer-Like Benzenoid by Yi-Xia Li, Abdul Rauf, Muhammad Naeem, Muhammad Ahsan Binyamin, Adnan Aslam

“…The significance of topological indices is linked to their use in QSPR/QSAR modelling as descriptors. Mathematical associations between a particular molecular or biological activity and one or several biochemical and/or molecular structural features are QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships). …”
Get full text

Some New Upper Bounds for the Y-Index of Graphs by Durbar Maji, Ganesh Ghorai, Faria Ahmed Shami

“…In mathematical chemistry, the topological indices with highly correlation factor play a leading role specifically for developing crucial information in QSPR/QSAR analysis. Recently, there exists a new graph invariant, namely, Y-index of graph proposed by Alameri as the sum of the fourth power of each and every vertex degree of that graph. …”
Get full text

Distance-Based Topological Descriptors on Ternary Hypertree Networks by Yun Yu, D. Antony Xavier, Eddith Sarah Varghese, Deepa Mathew, Muhammad Kamran Siddiqui, Samuel Asefa Fufa

“…Topological indices are numeric parameters which portray the topology of a subatomic structure. In QSAR/QSPR analysis, topological descriptors play a vital role to examine the topology of a network. …”
Get full text

Eccentric Harmonic Index for the Cartesian Product of Graphs by Kamel Jebreen, Muhammad Haroon Aftab, M. I. Sowaity, B. Sharada, A. M. Naji, M. Pavithra

“…These obtained formulas can be used in QSAR and QSPR studies to get a better understanding of their applications in mathematical chemistry.…”
Get full text

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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

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). …”
Get full text

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). …”
Get full text