Log in

Relevant bibliographies by topics / Quantitative structure property relationship (QSPR) / Journal articles

To see the other types of publications on this topic, follow the link: Quantitative structure property relationship (QSPR).

Journal articles on the topic 'Quantitative structure property relationship (QSPR)'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'Quantitative structure property relationship (QSPR).'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

1

Costa, Paulo C. S., Joel S. Evangelista, Igor Leal, and Paulo C. M. L. Miranda. "Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR." Mathematics 9, no. 1 (2020): 60. http://dx.doi.org/10.3390/math9010060.

Full text

Abstract:

Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR) are mathematical models for the prediction of the chemical, physical or biological properties of chemical compounds. Usually, they are based on structural (grounded on fragment contribution) or calculated (centered on QSAR three-dimensional (QSAR-3D) or chemical descriptors) parameters. Hereby, we describe a Graph Theory approach for generating and mining molecular fragments to be used in QSAR or QSPR modeling based exclusively on fragment contributions. Merging of Molecular Graph Theory

APA, Harvard, Vancouver, ISO, and other styles

2

Manjunath, Muddalapuram, V. Lokesha, Suvarna, and Sushmitha Jain. "Bounds for the Topological Indices of ℘ graph." European Journal of Pure and Applied Mathematics 14, no. 2 (2021): 340–50. http://dx.doi.org/10.29020/nybg.ejpam.v14i2.3715.

Full text

Abstract:

Topological indices are mathematical measure which correlates to the chemical structures of any simple finite graph. These are used for Quantitative Structure-Activity Relationship (QSAR) and Quantitative Structure-Property Relationship (QSPR). In this paper, we define operator graph namely, ℘ graph and structured properties. Also, establish the lower and upper bounds for few topological indices namely, Inverse sum indeg index, Geometric-Arithmetic index, Atom-bond connectivity index, first zagreb index and first reformulated Zagreb index of ℘-graph.

APA, Harvard, Vancouver, ISO, and other styles

3

Somesh Kumar Saxena, Somesh Kumar Saxena. "QSAR and docking study: A review." International journal of therapeutic innovation 3, no. 2 (2025): 01–05. https://doi.org/10.55522/ijti.v3i2.0107.

Full text

Abstract:

Quantitative structure–activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences and engineering. Like other regression models, QSAR regression models relate a set of "predictor" variables (X) to the potency of the response variable(Y), while classification QSAR models relate the predictor variables to a categorical value of the response variable. In QSAR modeling, the predictors consist of physico-chemical properties or theoretical molecular descriptors of chemicals; the QSAR response-variable could be a biological activity

APA, Harvard, Vancouver, ISO, and other styles

4

Sizochenko, Natalia, and Jerzy Leszczynski. "Review of Current and Emerging Approaches for Quantitative Nanostructure-Activity Relationship Modeling." Journal of Nanotoxicology and Nanomedicine 1, no. 1 (2016): 1–16. http://dx.doi.org/10.4018/jnn.2016010101.

Full text

Abstract:

Quantitative structure-activity/property relationships (QSAR/QSPR) approaches that have been applied with success in a number of studies are currently used as indispensable tools in the computational analysis of nanomaterials. Evolution of nano-QSAR methodology to the ranks of novel field of knowledge has resulted in the development of new so-called “nano-descriptors” and extension of the statistical approaches domain. This brief review focuses on the critical analysis of advantages and disadvantages of existing methods of nanoparticles' representation and their analysis in framework of struct

APA, Harvard, Vancouver, ISO, and other styles

5

Alrowaili, Dalal, Faraha Ashraf, Rifaqat Ali, et al. "Computation of Vertex-Based Topological Descriptors of Organometallic Monolayers of TM 3 C 12 S 12." Journal of Mathematics 2021 (October 21, 2021): 1–7. http://dx.doi.org/10.1155/2021/8572049.

Full text

Abstract:

Topological descriptors are mathematical values related to chemical structures which are associated with different physicochemical properties. The use of topological descriptors has a great contribution in the field of quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) modeling. These are mathematical relationships between different molecular properties or biological activity and some other physicochemical or structural properties. In this article, we calculate few vertex degree-based topological indices/descriptors of the organometallic

APA, Harvard, Vancouver, ISO, and other styles

6

Li, Yan Kun, and Xiao Ying Ma. "QSAR/QSPR Model Research of Complicated Samples." Advanced Materials Research 740 (August 2013): 306–9. http://dx.doi.org/10.4028/www.scientific.net/amr.740.306.

Full text

Abstract:

QSAR/QSPR study is a hot issue in present chemical informatics research, and is the very active research domain. In present, a large number of QSAR/QSPR (quantitative structure-activity/property relationships) models have been widely studied and applied in a lot of different areas. This paper overviews the developments, research methods and applications of QSAR/QSPR model.

APA, Harvard, Vancouver, ISO, and other styles

7

Toropov, Andrey A., and Alla P. Toropova. "QSPR/QSAR: State-of-Art, Weirdness, the Future." Molecules 25, no. 6 (2020): 1292. http://dx.doi.org/10.3390/molecules25061292.

Full text

Abstract:

Ability of quantitative structure–property/activity relationships (QSPRs/QSARs) to serve for epistemological processes in natural sciences is discussed. Some weirdness of QSPR/QSAR state-of-art is listed. There are some contradictions in the research results in this area. Sometimes, these should be classified as paradoxes or weirdness. These points are often ignored. Here, these are listed and briefly commented. In addition, hypotheses on the future evolution of the QSPR/QSAR theory and practice are suggested. In particular, the possibility of extending of the QSPR/QSAR problematic by searchin

APA, Harvard, Vancouver, ISO, and other styles

8

T, Vinaya Prasad, Sharan Hegde, and Afshan Tarannum. "Second Redefined Zagreb Index of Generalized Transformation Graph." International Journal of Science, Engineering and Management 9, no. 2 (2022): 42–47. http://dx.doi.org/10.36647/ijsem/09.02.a007.

Full text

Abstract:

The topological indices are useful part in the investigations of quantitative structure property relationship (QSPR) and quantitative structure activity relationship (QSAR) in mathematical chemistry. During this paper, the expressions for the Second Redefined Zagreb Index of the Generalized Transformation Graphs Gxy and its supplement graphs are acquired. Keywords: Second Redefined Zagreb index; Redefined Zagreb index; generalized transformation graphs Mathematics Subject Classification: 05C76, 05C07, 92E10

APA, Harvard, Vancouver, ISO, and other styles

9

Paramasivam, Murugarajan. "A note on SDD invariants of clump graphs with Girth size at most three." Asia Mathematika 6, no. 3 (2023): 24——28. https://doi.org/10.5281/zenodo.7551551.

Full text

Abstract:

The symmetric division deg invariant  is one of the 200 discrete Adriatic indices introduced several years ago. This $SDD$ invariant has been already  proved a valuable invariant in the QSAR(Quantitative Structure Activity Relationship) and QSPR(Quantitative Structure Property Relationship) studies. In this article, we present on exact values of $SDD$ invariants of  inorganic Clump graphs with girth size at most three.  

APA, Harvard, Vancouver, ISO, and other styles

10

Fu, Li Ya, Jin Luo, and Ji Wei Hu. "A Quantitative Structure-Property Relationship Study on Photodegradation of Polybrominated Diphenyl Ethers." Advanced Materials Research 546-547 (July 2012): 48–53. http://dx.doi.org/10.4028/www.scientific.net/amr.546-547.48.

Full text

Abstract:

Quantitative structure-property relationship (QSPR) models were developed in the present work for photodegradation rate constants (kp) of fifteen individual polybrominated diphenyl ethers (PBDEs) in methanol/water (8:2) by UV light in the sunlight region. The molecular descriptors used in the QSPR models were calculated by the two semi-empirical quantum mechanical methods, RM1 and PM6, respectively. Both multiple linear regression (MLR) and artificialneural network (ANN) were applied in this study. The statistic qualities of the MLR models based on the molecular parameters obtained by RM1 and

APA, Harvard, Vancouver, ISO, and other styles

11

BERINDE, ZOIŢA, and CLAUDIA BUTEAN. "Robust mathematical models of structure and quantitative structure-property relationship studies of alkyl halides." Carpathian Journal of Mathematics 40, no. 3 (2024): 607–22. http://dx.doi.org/10.37193/cjm.2024.03.04.

Full text

Abstract:

A QSPR (Q uantitative S tructure- Property R elationship) model links mathematically various physicochemical properties with the structure of a molecule. Establishing such quantitative relationships is of great technological importance as in this way one can predict the properties of new untested molecules by means of a linear or nonlinear equation that expresses a certain property as an explicit function of one or more independent variables. These functional relationships (usually called QSPR models) are obtained by performing specific QSPR studies on a class of similar compounds whose proper

APA, Harvard, Vancouver, ISO, and other styles

12

Ahmadinejad, Neda, Fatemeh Shafiei, and Tahereh Momeni Isfahani. "Quantitative Structure- Property Relationship (QSPR) Investigation of Camptothecin Drugs Derivatives." Combinatorial Chemistry & High Throughput Screening 21, no. 7 (2018): 533–42. http://dx.doi.org/10.2174/1386207321666180927102836.

Full text

Abstract:

Aim and Objective: Quantitative Structure- Property Relationship (QSPR) has been widely developed to derive a correlation between chemical structures of molecules to their known properties. In this study, QSPR models have been developed for modeling and predicting thermodynamic properties of 76 camptothecin derivatives using molecular descriptors. Materials and Methods: Thermodynamic properties of camptothecin such as the thermal energy, entropy and heat capacity were calculated at Hartree–Fock level of theory and 3-21G basis sets by Gaussian 09. Results: The appropriate descriptors for the st

APA, Harvard, Vancouver, ISO, and other styles

13

M, Manjunath, Veeresh S. M, Pralahad M, and Rachanna Kanabur. "TOPOLOGICAL ASPECTS ON CORONENE GRAPH USING SOME GRAPH OPERATORS." South East Asian J. of Mathematics and Mathematical Sciences 19, no. 03 (2023): 383–92. http://dx.doi.org/10.56827/seajmms.2023.1903.30.

Full text

Abstract:

The Topological index is a numerical parameter of molecular graph which correlates its QSPR(Quantitative Structure Property Relationships) and QSAR(Quantitative Structure Activity Relationships). In this article, we compute topological indices of some graphs obtained from k-Coronene graph using some graph operations.

APA, Harvard, Vancouver, ISO, and other styles

14

Sheikh, Umber, Sidra Rashid, Cenap Ozel, and Richard Pincak. "On Hosoya Polynomial and Subsequent Indices of C4C8(R) and C4C8(S) Nanosheets." Symmetry 14, no. 7 (2022): 1349. http://dx.doi.org/10.3390/sym14071349.

Full text

Abstract:

Chemical structures are mathematically modeled using chemical graphs. The graph invariants including algebraic polynomials and topological indices are related to the topological structure of molecules. Hosoya polynomial is a distance based algebraic polynomial and is a closed form of several distance based topological indices. This article is devoted to compute the Hosoya polynomial of two different atomic configurations (C4C8(R) and C4C8(S)) of C4C8 Carbon Nanosheets. Carbon nanosheets are the most stable, flexible structure of uniform thickness and admit a vast range of applications. The Hos

APA, Harvard, Vancouver, ISO, and other styles

15

Li, Yi-Xia, Abdul Rauf, Muhammad Naeem, Muhammad Ahsan Binyamin, and Adnan Aslam. "Valency-Based Topological Properties of Linear Hexagonal Chain and Hammer-Like Benzenoid." Complexity 2021 (April 22, 2021): 1–16. http://dx.doi.org/10.1155/2021/9939469.

Full text

Abstract:

Topological indices are quantitative measurements that describe a molecule’s topology and are quantified from the molecule’s graphical representation. 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). In this paper, we give explicit expressions of two recently defined novel ev-degre

APA, Harvard, Vancouver, ISO, and other styles

16

Mauri, Andrea, and Matteo Bertola. "Alvascience: A New Software Suite for the QSAR Workflow Applied to the Blood–Brain Barrier Permeability." International Journal of Molecular Sciences 23, no. 21 (2022): 12882. http://dx.doi.org/10.3390/ijms232112882.

Full text

Abstract:

Quantitative structure–activity relationship (QSAR) and quantitative structure–property relationship (QSPR) are established techniques to relate endpoints to molecular features. We present the Alvascience software suite that takes care of the whole QSAR/QSPR workflow necessary to use models to predict endpoints for untested molecules. The first step, data curation, is covered by alvaMolecule. Features such as molecular descriptors and fingerprints are generated by using alvaDesc. Models are built and validated with alvaModel. The models can then be deployed and used on new molecules by using a

APA, Harvard, Vancouver, ISO, and other styles

17

Dearden, J. C., M. T. D. Cronin, and K. L. E. Kaiser. "How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)." SAR and QSAR in Environmental Research 20, no. 3-4 (2009): 241–66. http://dx.doi.org/10.1080/10629360902949567.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

Veena, M. G., and V. H. Narendra. "Investigation of Lower and Upper Bounds of a Jump Graph Using Topological Indices." Journal of Advances in Mathematics and Computer Science 38, no. 9 (2023): 105–14. http://dx.doi.org/10.9734/jamcs/2023/v38i91808.

Full text

Abstract:

Topological indices are a type of mathematical measure that relate to the atomic composition of any straight forward finite graph. For quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR) analyses [1]. The main aim of this paper is to find new bounds of a jump graph using some topological indices like Hyper Zagreb index, Nirmala Index, VL Index and Forgotten topological index.The Topological indices are mathematical techniques used to mathematically correlate the relationship between the chemical structure and various physical attributes,

APA, Harvard, Vancouver, ISO, and other styles

19

Khabzina, Y., C. Laroche, J. Pérez-Pellitero, and D. Farrusseng. "Quantitative structure–property relationship approach to predicting xylene separation with diverse exchanged faujasites." Physical Chemistry Chemical Physics 20, no. 36 (2018): 23773–82. http://dx.doi.org/10.1039/c8cp04042g.

Full text

APA, Harvard, Vancouver, ISO, and other styles

20

Xu, Peng, Mehran Azeem, Muhammad Mubashir Izhar, Syed Mazhar Shah, Muhammad Ahsan Binyamin, and Adnan Aslam. "On Topological Descriptors of Certain Metal-Organic Frameworks." Journal of Chemistry 2020 (November 12, 2020): 1–12. http://dx.doi.org/10.1155/2020/8819008.

Full text

Abstract:

Topological indices are numerical numbers that represent the topology of a molecule and are calculated from the graphical depiction of the molecule. 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. In this paper, we give explicit expressions of some degree-based topological in

APA, Harvard, Vancouver, ISO, and other styles

21

Turacı, Tufan, and Rafet Durgut. "On eccentricity-based topological indices of line and para-line graphs of some convex polytopes." Journal of Information and Optimization Sciences 44, no. 7 (2023): 1303–26. http://dx.doi.org/10.47974/jios-1217.

Full text

Abstract:

Graph theory has been studied different areas such as mathematics, information and chemistry sciences. It is about descriptors in quantitative structure property relationship (QSPR) and quantitative structure activity relationship (QSAR) studies in the chemical network. Let G = (V(G), E(G)) be a graph without directed and multiple edges and without loops. A lot of topological indices have been defined for QSPR/QSAR studies. There are several types of these indices such as degree-based indices, eccentricity-based indices, and so on. The eccentricity-based topological indices are very important

APA, Harvard, Vancouver, ISO, and other styles

22

Iqbal, Zahid, Muhammad Ishaq, Adnan Aslam, Muhammad Aamir, and Wei Gao. "The measure of irregularities of nanosheets." Open Physics 18, no. 1 (2020): 419–31. http://dx.doi.org/10.1515/phys-2020-0164.

Full text

Abstract:

AbstractNanosheets are two-dimensional polymeric materials, which are among the most active areas of investigation of chemistry and physics. Many diverse physicochemical properties of compounds are closely related to their underlying molecular topological descriptors. Thus, topological indices are fascinating beginning points to any statistical approach for attaining quantitative structure–activity (QSAR) and quantitative structure–property (QSPR) relationship studies. Irregularity measures are generally used for quantitative characterization of the topological structure of non-regular graphs.

APA, Harvard, Vancouver, ISO, and other styles

23

Rakhimbekova, Assima, Timur I. Madzhidov, Ramil I. Nugmanov, Timur R. Gimadiev, Igor I. Baskin, and Alexandre Varnek. "Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions." International Journal of Molecular Sciences 21, no. 15 (2020): 5542. http://dx.doi.org/10.3390/ijms21155542.

Full text

Abstract:

Nowadays, the problem of the model’s applicability domain (AD) definition is an active research topic in chemoinformatics. Although many various AD definitions for the models predicting properties of molecules (Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) models) were described in the literature, no one for chemical reactions (Quantitative Reaction-Property Relationships (QRPR)) has been reported to date. The point is that a chemical reaction is a much more complex object than an individual molecule, and its yield, thermodynamic and kinetic characteristics depend not only

APA, Harvard, Vancouver, ISO, and other styles

24

Kirmani, Syed Ajaz K., Parvez Ali, and Jawed Ahmad. "Topological Coindices and Quantitative Structure-Property Analysis of Antiviral Drugs Investigated in the Treatment of COVID-19." Journal of Chemistry 2022 (March 4, 2022): 1–15. http://dx.doi.org/10.1155/2022/3036655.

Full text

Abstract:

SARS-CoV-2 is a new strain of coronavirus family that has never been previously detected in humans. This has grown into a huge public health issue that has affected people all around the world. Presently, there is no specific antiviral treatment for COVID-19. To tackle the outbreak, a number of drugs are being explored or have been utilized based on past experience. A molecular descriptor (or topological index) is a numerical value that describes a compound’s molecular structure and has been successfully employed in many QSPR/QSAR investigations to represent several physicochemical attributes.

APA, Harvard, Vancouver, ISO, and other styles

25

Kherouf, Soumaya, Nabil Bouarra, Amel Bouakkadia, and Djelloul Messadi. "Modeling of linear and nonlinear quantitative structure property relationships of the aqueous solubility of phenol derivatives." Journal of the Serbian Chemical Society 84, no. 6 (2019): 575–90. http://dx.doi.org/10.2298/jsc180820016k.

Full text

Abstract:

Quantitative structure?solubility relationships (QSSR) are considered as a type of Quantitative structure?property relationship (QSPR) study in which aqueous solubility of chemicals are related to chemical structure. In the present work, multiple linear regression (MLR) and artificial neural network (ANN) techniques were used for QSSR studies of the water solubility of 68 phenols (phenol and its derivatives) based on molecular descriptors calculated from the optimized 3D structures. By applying missing value, zero and multicollinearity tests with a cutoff value of 0.95, and a genetic algorithm

APA, Harvard, Vancouver, ISO, and other styles

26

Altassan, Alaa, Muhammad Imran, and Shehnaz Akhter. "The Eccentric-Distance Sum Polynomials of Graphs by Using Graph Products." Mathematics 10, no. 16 (2022): 2834. http://dx.doi.org/10.3390/math10162834.

Full text

Abstract:

The correlations between the physico-chemical properties of a chemical structure and its molecular structure-properties are used in quantitative structure-activity and property relationship studies (QSAR/QSPR) by using graph-theoretical analysis and techniques. It is well known that some structure-activity and quantitative structure-property studies, using eccentric distance sum, are better than the corresponding values obtained by using the Wiener index. In this article, we give precise expressions for the eccentric distance sum polynomial of some graph products such as join, Cartesian, lexic

APA, Harvard, Vancouver, ISO, and other styles

27

Sadiq Mohmmed Hasan Ismael, Kawkab Ali Hussain, Wisam Abdul Al-Hasan Radhi, and Hasanain Abdul Al-Samad Abdul-Almajid. "Quantitative structure property relationship (QSPR) study of phthalate plasticization for PVC." Journal of Wasit for Science and Medicine 7, no. 4 (2025): 225–33. https://doi.org/10.31185/jwsm.523.

Full text

Abstract:

Ten plasticizers compounds of PVC can be modeled by using quantum chemical calculations. Structural parameters were derived from the structures of minimum energy obtained by molecular mechanics (MM+) and the semiempirical molecular orbital (AM1) calculations. Quantitative Structure – Property Relationship (QSPR) have been computed and established to correlate and predict low temperature flex point (Tf) of plactizater polyvinyl chloride. The influence physic-chemical descriptors on the low temperature flex point (Tf) of phthalate was accomplished by Linear multiple regression analysis (LMR) whi

APA, Harvard, Vancouver, ISO, and other styles

28

Sattar, Aqsa, Muhammad Javaid, and Mamo Abebe Ashebo. "On the Comparative Analysis among Topological Indices for Rhombus Silicate and Oxide Structures." Journal of Mathematics 2024 (May 24, 2024): 1–21. http://dx.doi.org/10.1155/2024/2773913.

Full text

Abstract:

A topological index (TI) is a numeric digit that signalizes the whole chemical structure of a molecular network. TIs are helpful in predicting the bioactivity of molecular substances in investigations of quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR). TIs correlate various chemical and physical attributes of chemical substances such as melting and freezing point, strain energy, stability, temperature, volume, density, and pressure. There are several distance-based descriptors available in the literature, but connection-based TIs are

APA, Harvard, Vancouver, ISO, and other styles

29

Qiao, Shu, Kun Xie, Chuan Fu, and Jie Pan. "QSPR Study on n-Octanol/Water Partition Coefficient of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field." Advanced Materials Research 356-360 (October 2011): 83–88. http://dx.doi.org/10.4028/www.scientific.net/amr.356-360.83.

Full text

Abstract:

Polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) are a group of important persistent organic pollutants. Quantitative structure–property relationship (QSPR) modeling is a powerful approach for predicting the properties of environmental organic pollutants from their structure descriptors. In this study, a QSPR model is established for estimating n-octanol/water partition coefficient (log KOW) of PCDD/Fs. Three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) is used to describe the chemical structures, SMR-PLS QSAR model has been created and good correlation c

APA, Harvard, Vancouver, ISO, and other styles

30

Yuan, Yunyun, Philip D. Mosier, and Yan Zhang. "Quantitative structure-property relationship (QSPR) model for predicting acidities of ketones." Journal of Biophysical Chemistry 03, no. 01 (2012): 49–57. http://dx.doi.org/10.4236/jbpc.2012.31007.

Full text

APA, Harvard, Vancouver, ISO, and other styles

31

González-Díaz, Humberto. "Editorial (Hot Topic: Bioinformatics and Quantitative Structure-Property Relationship (QSPR) Models)." Current Bioinformatics 8, no. 4 (2013): 387–89. http://dx.doi.org/10.2174/1574893611308040001.

Full text

APA, Harvard, Vancouver, ISO, and other styles

32

Stec, M., T. Spietz, L. Więcław-Solny, A. Tatarczuk, and A. Krótki. "Predicting normal densities of amines using quantitative structure-property relationship (QSPR)." SAR and QSAR in Environmental Research 26, no. 11 (2015): 893–904. http://dx.doi.org/10.1080/1062936x.2015.1095239.

Full text

APA, Harvard, Vancouver, ISO, and other styles

33

Kaladevi, V., R. Murugesan, and K. Pattabiraman. "First reformulated Zagreb indices of some classes of graphs." Carpathian Mathematical Publications 9, no. 2 (2018): 134–44. http://dx.doi.org/10.15330/cmp.9.2.134-144.

Full text

Abstract:

A topological index of a graph is a parameter related to the graph; it does not depend on labeling or pictorial representation of the graph. Graph operations plays a vital role to analyze the structure and properties of a large graph which is derived from the smaller graphs. The Zagreb indices are the important topological indices found to have the applications in Quantitative Structure Property Relationship(QSPR) and Quantitative Structure Activity Relationship(QSAR) studies as well. There are various study of different versions of Zagreb indices. One of the most important Zagreb indices is t

APA, Harvard, Vancouver, ISO, and other styles

34

Shah, Nehad Ali. "A Comparison Study of Irregularity Descriptors of Benzene Ring Embedded in P-Type Surface Network and Its Derived Network." Journal of Mathematics 2021 (March 4, 2021): 1–12. http://dx.doi.org/10.1155/2021/8868549.

Full text

Abstract:

Topological indices are atomic auxiliary descriptors which computationally and hypothetically portray the natures of the basic availability of nanomaterials and chemical mixes, and henceforth, they give faster techniques to look at their exercises and properties. Anomaly indices are for the most part used to describe the topological structures of unpredictable graphs. Graph anomaly examines are helpful not only for quantitative structure-activity relationship (QSAR) and also quantitative structure-property relationship (QSPR) but also for foreseeing their different physical and compound proper

APA, Harvard, Vancouver, ISO, and other styles

35

Çolakoğlu, Özge. "QSPR Modeling with Topological Indices of Some Potential Drug Candidates against COVID-19." Journal of Mathematics 2022 (May 14, 2022): 1–9. http://dx.doi.org/10.1155/2022/3785932.

Full text

Abstract:

COVID-19, which has spread all over the world and was declared as a pandemic, is a new disease caused by the coronavirus family. There is no medicine yet to prevent or end this pandemic. Even if existing drugs are used to alleviate the pandemic, this is not enough. Therefore, combinations of existing drugs and their analogs are being studied. Vaccines produced for COVID-19 may not be effective for new variants of this virus. Therefore, it is necessary to find the drugs for this disease as soon as possible. Topological indices are the numerical descriptors of a molecular structure obtained by t

APA, Harvard, Vancouver, ISO, and other styles

36

Ou, Yu Heng, Len Chang, and Chia Ming Chang. "A Quantitative Structure-Property Relationship Study of the Adsorption of Amino Acids on Kaolinite Surfaces." International Journal of Quantitative Structure-Property Relationships 3, no. 2 (2018): 21–35. http://dx.doi.org/10.4018/ijqspr.2018070102.

Full text

Abstract:

This article describes how the adsorption behaviors of various kinds of amino acids onto kaolinite surfaces were investigated by the quantum-chemical calculations and the quantitative structure-property relationships (QSPR). The QSPR results revealed that both adsorption energies of amino acids on tetrahedral Si-O and octahedral Al-O surfaces were mainly affected by the chemical potential and the negative of maximum negative charges of amino acids, which represent the electron flow and the hydrogen bonding between adsorbent-adsorbate interactions. The dispersion and polarization play a minor r

APA, Harvard, Vancouver, ISO, and other styles

37

Zhao, Dongming, Zahid Iqbal, Rida Irfan, et al. "Comparison of Irregularity Indices of Several Dendrimers Structures." Processes 7, no. 10 (2019): 662. http://dx.doi.org/10.3390/pr7100662.

Full text

Abstract:

Irregularity indices are usually used for quantitative characterization of the topological structures of non-regular graphs. In numerous problems and applications, especially in the fields of chemistry and material engineering, it is useful to be aware of the irregularity of a molecular structure. Furthermore, the evaluation of the irregularity of graphs is valuable not only for quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies but also for various physical and chemical properties, including entropy, enthalpy of vaporization, me

APA, Harvard, Vancouver, ISO, and other styles

38

Kandregula, Ganapathi Rao, Dhinesh Kumar Murugaiah, N. Arul Murugan, and Kothandaraman Ramanujam. "Data-driven approach towards identifying dyesensitizer molecules for higher power conversion efficiency in solar cells." New Journal of Chemistry 46, no. 9 (2022): 4395–405. http://dx.doi.org/10.1039/d1nj05498h.

Full text

APA, Harvard, Vancouver, ISO, and other styles

39

Buglak, Andrey A., Taisiya A. Telegina, and Mikhail S. Kritsky. "A quantitative structure–property relationship (QSPR) study of singlet oxygen generation by pteridines." Photochemical & Photobiological Sciences 15, no. 6 (2016): 801–11. http://dx.doi.org/10.1039/c6pp00084c.

Full text

Abstract:

Singlet oxygen production quantum yields of pteridine photosensitizers were analyzed with the QSPR method. The ability of pterins and flavins to generate<sup>1</sup>O<sub>2</sub>in D<sub>2</sub>O correlated withE<sub>HOMO</sub>and electronegativity, as well as with the dipole moment and some other parameters.

APA, Harvard, Vancouver, ISO, and other styles

40

Fishtik, Ilie, and Ravindra Datta. "A Stoichiometric Approach to Quantitative Structure−Property Relationships (QSPR)." Journal of Chemical Information and Computer Sciences 43, no. 4 (2003): 1259–68. http://dx.doi.org/10.1021/ci0340310.

Full text

APA, Harvard, Vancouver, ISO, and other styles

41

Iswanto, Ponco, Eva Vaulina Yulistia Delsy, Ely Setiawan, and Fiandy Aminullah Putra. "Quantitative Structure-Property Relationship Analysis Against Critical Micelle Concentration of Sulfonate-Based Surfactant Based on Semiempirical Zindo/1 Calculation." Molekul 14, no. 2 (2019): 78. http://dx.doi.org/10.20884/1.jm.2019.14.2.467.

Full text

Abstract:

Development of anionic surfactant compound isvery important because the anionic surfactant class iswidely used in people's lives. For instance,anionic surfactantsare used as food additives and detergents. The novelcompound of sulfonate-basedsurfactantor proposed compound has predictedthe CriticalMicelle Concentration(CMC) value of experiment. Quantitative Structure-Property Relationship (QSPR)analysisbased on semiempiricalZINDO/1 calculationwas conducted to obtain QSPR equation. Theoretical predictorsor independent variable which have an influence on the value of CMC are used to construct QSPR

APA, Harvard, Vancouver, ISO, and other styles

42

Sapkota, Kamal Raj. "Study on QSPR Method for Theoretical Calculation of Boiling Point of Some organic Compounds." Himalayan Physics 3 (January 1, 2013): 93–95. http://dx.doi.org/10.3126/hj.v3i0.7316.

Full text

Abstract:

Quantitative structure-property relationship (QSPR) models based on molecular descriptors derived from molecular structures have been developed for the prediction of boiling point using a set of 25 organic compounds. The molecular descriptors used to represent molecular structure include topological indices and constitutional descriptors. Forward stepwise regression was used to construct the QSPR models. Multiple linear regressions is utilized to construct the linear prediction model. The prediction result agrees well with the experimental value of these properties.The Himalayan PhysicsVol. 3,

APA, Harvard, Vancouver, ISO, and other styles

43

Turaci, Tufan. "SOME TOPOLOGICAL INDICES VALUES OF THE CONVEX POLYTOPE Dn AND ITS SUBDIVISION GRAPH S(Dn)." Journal of Modern Technology and Engineering 9, no. 3 (2024): 156–64. https://doi.org/10.62476/jmte93156.

Full text

Abstract:

Graph theory has been studied different areas such as computer science, information, mathematics, natural sciences, and so on. Especially, it has been the most important mathematical analysis tools for the study the analysis of chemistry science. For example, the studies of descriptors in quantitative structure property relationship (QSPR) and quantitative structure activity relationship (QSAR) studies in the chemistry science have been used graph theory tecniques. Furtermore, topological indices have been also used to determine combinatorial properties of chemical graphs. In this paper, exact

APA, Harvard, Vancouver, ISO, and other styles

44

Moussaoui, Mohammed, Maamar Laidi, Salah Hanini, and Mohamed Hentabli. "Artificial Neural Network and Support Vector Regression Applied in Quantitative Structure-property Relationship Modelling of Solubility of Solid Solutes in Supercritical CO2." Kemija u industriji 69, no. 11-12 (2020): 611–30. http://dx.doi.org/10.15255/kui.2020.004.

Full text

Abstract:

In this study, the solubility of 145 solid solutes in supercritical CO&lt;sub&gt;2&lt;/sub&gt; (scCO&lt;sub&gt;2&lt;/sub&gt;) was correlated using computational intelligence techniques based on Quantitative Structure-Property Relationship (QSPR) models. A database of 3637 solubility values has been collected from previously published papers. Dragon software was used to calculate molecular descriptors of 145 solid systems. The genetic algorithm (GA) was implemented to optimise the subset of the significantly contributed descriptors. The overall average absolute r

APA, Harvard, Vancouver, ISO, and other styles

45

Xiong, Jie Ming, Chen Chen, and Ming Lan Ge. "Quantitative Relationship between Organic Molecular Structure and Infinite Dilution Activity Coefficients in 1-Ethyl-3-Methylimidazolium Tetrafluoroborate." Advanced Materials Research 524-527 (May 2012): 1848–51. http://dx.doi.org/10.4028/www.scientific.net/amr.524-527.1848.

Full text

Abstract:

Base on structural descriptors including dipole moments (μ), Energy gap (∆ε), hydration energy (∆H), and hydrophobic parameter lg P of 25 organic solutes, the quantitative structure-property relationship (QSPR) method was used to correlate the values of activity coefficients at infinite dilution, , for the solutes in ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) at 323.15 K. The result showed that the QSPR model had a good correlation and could successfully describe . The quantitative relationship between organic molecular structure and in [EMIM][BF4] was obtained an

APA, Harvard, Vancouver, ISO, and other styles

46

Alsaadi, Fawaz E., Syed Ahtsham Ul Haq Bokhary, Aqsa Shah, et al. "On Knowledge Discovery and Representations of Molecular Structures Using Topological Indices." Journal of Artificial Intelligence and Soft Computing Research 11, no. 1 (2021): 21–32. http://dx.doi.org/10.2478/jaiscr-2021-0002.

Full text

Abstract:

AbstractThe main purpose of a topological index is to encode a chemical structure by a number. A topological index is a graph invariant, which decribes the topology of the graph and remains constant under a graph automorphism. Topological indices play a wide role in the study of QSAR (quantitative structure-activity relationship) and QSPR (quantitative structure-property relationship). Topological indices are implemented to judge the bioactivity of chemical compounds. In this article, we compute the ABC (atom-bond connectivity); ABC4 (fourth version of ABC), GA (geometric arithmetic) and GA5 (

APA, Harvard, Vancouver, ISO, and other styles

47

Sultana, Sobia. "Prioritizing Asthma Treatment Drugs through Multicriteria Decision Making." International Journal of Analytical Chemistry 2024 (February 5, 2024): 1–10. http://dx.doi.org/10.1155/2024/6516976.

Full text

Abstract:

Asthma is a medical condition characterized by inflammation, narrowing, and swelling of a person’s airways, leading to increased mucus production and difficulties in breathing. Topological indices are instrumental in assessing the physical and chemical attributes of these asthma drugs. As resistance to current treatments continues to emerge and undesirable side effects are linked to certain medications, the search for novel and enhanced drugs becomes a top priority. In this study, the examination of 19 distinct asthma medications was focused. In this study, quantitative structure-activity rela

APA, Harvard, Vancouver, ISO, and other styles

48

Siddiqui, Muhammad Kamran, Yu-Ming Chu, Muhammad Nasir, Muhammad Faisal Nadeem, and Muhammad Farhan Hanif. "On topological descriptors of ceria oxide and their applications." Main Group Metal Chemistry 44, no. 1 (2021): 103–16. http://dx.doi.org/10.1515/mgmc-2021-0015.

Full text

Abstract:

Abstract A topological descriptor is a mathematical illustration of a molecular construction that relates particular physicochemical properties of primary molecular structure as well its mathematical depiction. Topological co-indices are usually applied for quantitative structure actions relationships (QSAR) and quantitative structures property relationships (QSPR). Topological co-indices are topological descriptors which are considered the noncontiguous vertex set. We study the accompanying some renowned topological co-indices: first and second Zagreb co-indices, first and second multiplicati

APA, Harvard, Vancouver, ISO, and other styles

49

Mondal, Sourav, Muhammad Imran, Nilanjan De, and Anita Pal. "Topological Indices of Total Graph and Zero Divisor Graph of Commutative Ring: A Polynomial Approach." Complexity 2023 (March 15, 2023): 1–16. http://dx.doi.org/10.1155/2023/6815657.

Full text

Abstract:

The algebraic polynomial plays a significant role in mathematical chemistry to compute the exact expressions of distance-based, degree-distance-based, and degree-based topological indices. 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. Graphs containing finite commutative rings have wide applications in robotics, information and communication theory, elliptic curve cryptography

APA, Harvard, Vancouver, ISO, and other styles

50

Rasulev, Bakhtiyor, and Gerardo Casanola-Martin. "QSAR/QSPR in Polymers." International Journal of Quantitative Structure-Property Relationships 5, no. 1 (2020): 80–88. http://dx.doi.org/10.4018/ijqspr.2020010105.

Full text

Abstract:

Predictive modeling of the properties of polymers and polymeric materials is getting more attention, while it is still very complicated due to complexity of these materials. In this review, we discuss main applications of quantitative structure-property/activity relationships (QSPR/QSAR) methods for polymers published recently. The most relevant publications are discussed covering this field highlighting the main advantages and drawbacks of the obtained predictive models. Examples dealing with refractive index, glass transition temperatures, intrinsic viscosity, thermal decomposition and flamm

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!