Log in

Relevant bibliographies by topics / QSAR studies / Journal articles

To see the other types of publications on this topic, follow the link: QSAR studies.

Journal articles on the topic 'QSAR studies'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 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 'QSAR studies.'

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

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

2

Zhang, Xiujun, H. G. Govardhana Reddy, Arcot Usha, M. C. Shanmukha, Mohammad Reza Farahani, and Mehdi Alaeiyan. "A study on anti-malaria drugs using degree-based topological indices through QSPR analysis." Mathematical Biosciences and Engineering 20, no. 2 (2022): 3594–609. http://dx.doi.org/10.3934/mbe.2023167.

Full text

Abstract:

<abstract> <p>The use of topological descriptors is the key method, regardless of great advances taking place in the field of drug design. Descriptors portray the chemical characteristic of a molecule in numerical form, that is used for QSAR/QSPR models. The numerical values related with chemical constitutions that correlates the chemical structure with the physical properties referto topological indices. The study of chemical structure with chemical reactivity or biological activity is termed as quantitative structure activity relationship, in which topological index play a signif

APA, Harvard, Vancouver, ISO, and other styles

3

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

4

Karelson, Mati, Victor S. Lobanov, and Alan R. Katritzky. "Quantum-Chemical Descriptors in QSAR/QSPR Studies." Chemical Reviews 96, no. 3 (1996): 1027–44. http://dx.doi.org/10.1021/cr950202r.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Estrada, Ernesto, and Enrique Molina. "3D Connectivity Indices in QSPR/QSAR Studies." Journal of Chemical Information and Computer Sciences 41, no. 3 (2001): 791–97. http://dx.doi.org/10.1021/ci000156i.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Lu, Chunhui, Weimin Guo, Xiaofang Hu, Yang Wang, and Chunsheng Yin. "A Lu index for QSAR/QSPR studies." Chemical Physics Letters 417, no. 1-3 (2006): 11–15. http://dx.doi.org/10.1016/j.cplett.2005.09.051.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Sosnin, S. B., E. V. Radchenko, V. A. Palyulin, and N. S. Zefirov. "Generalized fragmental approach in QSAR/QSPR studies." Doklady Chemistry 463, no. 1 (2015): 185–88. http://dx.doi.org/10.1134/s0012500815070071.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Sarkar, Bikash Kumar. "DFT Based QSAR Studies of Phenyl Triazolinones of Protoporphyrinogen Oxidase Inhibitors." Asian Journal of Organic & Medicinal Chemistry 5, no. 4 (2020): 307–11. http://dx.doi.org/10.14233/ajomc.2020.ajomc-p280.

Full text

Abstract:

The quantitative structure activity relationships (QSARs) have been investigated on a series of substituted phenyl triazolinones having protoporphyrinogen oxidase (PPO) inhibition activities. The density functional theory (DFT) method is applied to calculate the quantum chemical descriptors. The derived QSAR model is based on three molecular descriptors namely highest occupied molecular orbital (HOMO) energy, electrophilic group frontier electron density (Fg E) and nucleus independent chemical shift (NICS). The best QSAR model has a square correlation coefficient r2 =0.886 and cross-validated

APA, Harvard, Vancouver, ISO, and other styles

9

Duchowicz, Pablo, and Eduardo Castro. "Partial Order Theory Applied to QSPR-QSAR Studies." Combinatorial Chemistry & High Throughput Screening 11, no. 10 (2008): 783–93. http://dx.doi.org/10.2174/138620708786734316.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Liu, Peixun, and Wei Long. "Current Mathematical Methods Used in QSAR/QSPR Studies." International Journal of Molecular Sciences 10, no. 5 (2009): 1978–98. http://dx.doi.org/10.3390/ijms10051978.

Full text

APA, Harvard, Vancouver, ISO, and other styles

11

Duchowicz, Pablo R., Francisco M. Fernandez, and Eduardo A. Castro. "ChemInform Abstract: Orthogonalization Methods in QSPR - QSAR Studies." ChemInform 44, no. 29 (2013): no. http://dx.doi.org/10.1002/chin.201329275.

Full text

APA, Harvard, Vancouver, ISO, and other styles

12

Tosato, Maria Livia, Claudio Chiorboli, Lennart Eriksson, et al. "Quantitative Structure—Activity Relationships (QSARs): An Integrated Multivariate Approach for Risk Assessment Studies." Journal of the American College of Toxicology 9, no. 6 (1990): 629–38. http://dx.doi.org/10.3109/10915819009078768.

Full text

Abstract:

The conditions and methods for constructing reliable QSARs are revised in relation to each component of a QSAR study: the selection of a training set out of a QSAR compatible series, the collection of data pertinent to the descriptors matrix (X) and to the effects matrix (Y), the analysis of data to connect X to Y by a regression model, and the validation of the model. In discussing these conditions, attention is given to the constraints that arise from the theoretical foundation of QSARs as analogy models of local validity and to the complexity and limited knowledge about the mechanisms of ac

APA, Harvard, Vancouver, ISO, and other styles

13

Khatri, Naveen, Harish Jangra, and A. K. Madan. "Path Pendeccentric Connectivity Indices: Detour Matrix Based Molecular Descriptors for QSAR/QSPR Studies, Part 1." International Journal of Quantitative Structure-Property Relationships 2, no. 2 (2017): 62–74. http://dx.doi.org/10.4018/ijqspr.2017070106.

Full text

Abstract:

In the present study, highly sensitive detour matrix based molecular descriptors (MDs) termed as path pendeccentric connectivity indices 1-4 as well as their topochemical variants have been conceptualized. Proposed MDs are unique because they simultaneously take into consideration the cyclicity, path pendenticity, path eccentricity and augmented adjacency of each vertex in a hydrogen depleted molecular structure. An in-house computer program was also developed to calculate values of proposed MDs. Proposed MDs were evaluated for degeneracy, discriminating power, sensitivity towards relative pos

APA, Harvard, Vancouver, ISO, and other styles

14

KARELSON, M., V. S. LOBANOV, and A. R. KATRITZKY. "ChemInform Abstract: Quantum-Chemical Descriptors in QSAR/QSPR Studies." ChemInform 27, no. 35 (2010): no. http://dx.doi.org/10.1002/chin.199635327.

Full text

APA, Harvard, Vancouver, ISO, and other styles

15

Yousefinejad, Saeed, and Bahram Hemmateenejad. "Chemometrics tools in QSAR/QSPR studies: A historical perspective." Chemometrics and Intelligent Laboratory Systems 149 (December 2015): 177–204. http://dx.doi.org/10.1016/j.chemolab.2015.06.016.

Full text

APA, Harvard, Vancouver, ISO, and other styles

16

Tiwari, Kapil, and Pramod K Saxena. "Synthesis, Antimicrobial and QSAR Studies of Substituted Anilides." International Journal of Scientific Engineering and Research 7, no. 2 (2019): 1–7. https://doi.org/10.70729/ijser18618.

Full text

APA, Harvard, Vancouver, ISO, and other styles

17

Agrawal, Vijay K. "QSAR Studies on Some Sulfonamides as Antidiabetic Agents." Advances in Clinical Toxicology 8, no. 2 (2023): 1–29. http://dx.doi.org/10.23880/act-16000266.

Full text

Abstract:

The need for antidiabetic agents is growing day by day in pharmaceutical industry to find novel, potent and more specialized class of medicine. To address the need we have evaluated a set of sulphonamide drugs for their potential to fight against diabetes. In the present study antidiabetic activity of 47 sulfonamide derivatives have been modeled using topological descriptors. The activity in terms of pKi have been modeled using descriptors calculated from Dragon software. The best model having R2 value 0.9897 have been reported after deleting two outliers. The model was tested using Cross vali

APA, Harvard, Vancouver, ISO, and other styles

18

Rybińska-Fryca, Anna, Anita Sosnowska, and Tomasz Puzyn. "Representation of the Structure—A Key Point of Building QSAR/QSPR Models for Ionic Liquids." Materials 13, no. 11 (2020): 2500. http://dx.doi.org/10.3390/ma13112500.

Full text

Abstract:

The process of encoding the structure of chemicals by molecular descriptors is a crucial step in quantitative structure-activity/property relationships (QSAR/QSPR) modeling. Since ionic liquids (ILs) are disconnected structures, various ways of representing their structure are used in the QSAR studies: the models can be based on descriptors either derived for particular ions or for the whole ionic pair. We have examined the influence of the type of IL representation (separate ions vs. ionic pairs) on the model’s quality, the process of the automated descriptors selection and reliability of the

APA, Harvard, Vancouver, ISO, and other styles

19

Doucet, Jean-Pierre, Florent Barbault, Hairong Xia, Annick Panaye, and Botao Fan. "Nonlinear SVM Approaches to QSPR/QSAR Studies and Drug Design." Current Computer Aided-Drug Design 3, no. 4 (2007): 263–89. http://dx.doi.org/10.2174/157340907782799372.

Full text

APA, Harvard, Vancouver, ISO, and other styles

20

Nicolotti, Orazio, and Angelo Carotti. "QSAR and QSPR Studies of a Highly Structured Physicochemical Domain." Journal of Chemical Information and Modeling 46, no. 1 (2006): 264–76. http://dx.doi.org/10.1021/ci050293l.

Full text

APA, Harvard, Vancouver, ISO, and other styles

21

Junkes, Berenice da Silva, Anna Celia Silva Arruda, Rosendo Augusto Yunes, Ledilege Cucco Porto, and Vilma Edite Fonseca Heinzen. "Semi-empirical topological index: a tool for QSPR/QSAR studies." Journal of Molecular Modeling 11, no. 2 (2005): 128–34. http://dx.doi.org/10.1007/s00894-004-0231-8.

Full text

APA, Harvard, Vancouver, ISO, and other styles

22

Goodarzi, Mohammad, Bieke Dejaegher, and Yvan Vander Heyden. "Feature Selection Methods in QSAR Studies." Journal of AOAC INTERNATIONAL 95, no. 3 (2012): 636–51. http://dx.doi.org/10.5740/jaoacint.sge_goodarzi.

Full text

Abstract:

Abstract A quantitative structure-activity relationship (QSAR) relates quantitative chemical structure attributes (molecular descriptors) to a biological activity. QSAR studies have now become attractive in drug discovery and development because their application can save substantial time and human resources. Several parameters are important in the prediction ability of a QSAR model. On the one hand, different statistical methods may be applied to check the linear or nonlinear behavior of a data set. On the other hand, feature selection techniques are applied to decrease the model complexity,

APA, Harvard, Vancouver, ISO, and other styles

23

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

24

Trush, M. M., V. V. Kovalishyn, and V. M. Blagodatnyi. "QSAR studies and antimicrobial potential of 1,3-thiazolylphosphonium salts." Ukrainian Biochemical Journal 88, no. 4 (2016): 57–65. http://dx.doi.org/10.15407/ubj88.04.057.

Full text

APA, Harvard, Vancouver, ISO, and other styles

25

Ravichandran, Veerasamy, and Rajak Harish. "QSAR studies on imidazoles and sulfonamides as antidiabetic agents." Ovidius University Annals of Chemistry 30, no. 1 (2019): 5–13. http://dx.doi.org/10.2478/auoc-2019-0002.

Full text

Abstract:

Abstract The main objective of the present study was to establish significant and validated QSAR models for imidazoles and sulfonamides to explore the relationship between their physicochemical properties and antidiabetic activity. Two dimensional QSAR models had been developed by multiple linear regression and partial least square analysis methods, and then validated for internal and external predictions. The established 2D QSAR models were statistically significant and highly predictive. The validation methods provided significant statistical parameters with q2 > 0.5 and pred_r2 > 0.6,

APA, Harvard, Vancouver, ISO, and other styles

26

Estrada, Ernesto, and Lissette Rodríguez. "Edge-Connectivity Indices in QSPR/QSAR Studies. 1. Comparison to Other Topological Indices in QSPR Studies." Journal of Chemical Information and Computer Sciences 39, no. 6 (1999): 1037–41. http://dx.doi.org/10.1021/ci990030p.

Full text

APA, Harvard, Vancouver, ISO, and other styles

27

Papa, Ester, Alessandro Sangion, Olivier Taboureau, and Paola Gramatica. "Quantitative Prediction of Rat Hepatotoxicity by Molecular Structure." International Journal of Quantitative Structure-Property Relationships 3, no. 2 (2018): 49–60. http://dx.doi.org/10.4018/ijqspr.2018070104.

Full text

Abstract:

In this article, Quantitative Structure Activity Relationships (QSAR) were generated to link the structure of over 120 heterogeneous drugs to rat hepatotoxicity. Existing studies, performed on the same data set, could not highlight relevant structure-activity relationships, and suggested models for the prediction of hepatotoxicity based on genomic data. Binary activity responses were used for the development of classification QSARs using theoretical molecular descriptors calculated with the software PaDEL-Descriptor. A statistically powerful QSAR based on six descriptors was generated by using

APA, Harvard, Vancouver, ISO, and other styles

28

Mahalakshmi, P. Sree, and Y. Jahnavi. "A REVIEW ON QSAR STUDIES." International Journal of Advances in Pharmacy and Biotechnology 6, no. 2 (2020): 19–23. http://dx.doi.org/10.38111/ijapb.20200602004.

Full text

APA, Harvard, Vancouver, ISO, and other styles

29

Gupta, S. P. "QSAR studies on enzyme inhibitors." Chemical Reviews 87, no. 5 (1987): 1183–253. http://dx.doi.org/10.1021/cr00081a014.

Full text

APA, Harvard, Vancouver, ISO, and other styles

30

Ding, X., C. Chen, Y. Li та ін. "QSAR studies for μ-conotoxins". Toxicon 35, № 4 (1997): 502–3. http://dx.doi.org/10.1016/s0041-0101(97)84789-7.

Full text

APA, Harvard, Vancouver, ISO, and other styles

31

Thakur, M. "QSAR studies on psychotomimetic phenylalkylamines." Bioorganic & Medicinal Chemistry 12, no. 4 (2004): 825–31. http://dx.doi.org/10.1016/j.bmc.2003.10.027.

Full text

APA, Harvard, Vancouver, ISO, and other styles

32

Kuz’min, Victor E., Anatoly G. Artemenko, Nikolay A. Kovdienko, Igor V. Tetko, and David J. Livingstone. "Lattice Model for QSAR Studies." Journal of Molecular Modeling 6, no. 7-8 (2000): 517–26. http://dx.doi.org/10.1007/s0089400060517.

Full text

APA, Harvard, Vancouver, ISO, and other styles

33

Todkar, S. S., and A. H. Hoshmani. "DESIGN OF POTENTIAL CYCLOOXYGENASE INHIBITORS USING PHARMACOPHORE OPTIMIZATION BY MOLECULAR MODELING STUDIES." INDIAN DRUGS 52, no. 12 (2015): 16–22. http://dx.doi.org/10.53879/id.52.12.10154.

Full text

Abstract:

Recently discovery of relation between cyclooxygenase–2 (COX–2) inhibition and prevention of growth of cansar cells is a major area for research in medicinal chemistry, as it is free from side effects which are genetically shown by developed anticancer agents. In an attempt to develop potent and nontoxic COX–2 inhibitors, we have optimized the 1,5- diaryl pyrazole pharmacophore by using molecular modeling studies. In this paper we present results of 2D and 3D QSAR studies of a series of 22 molecules containing 1,5- diaryl pyrazole pharmacophore as selective COX–2 inhibitors. The 3D QSAR studie

APA, Harvard, Vancouver, ISO, and other styles

34

NAZİB ALİAS, Ahmad, and Zubainun MOHAMED ZABİDİ. "QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors." Journal of the Turkish Chemical Society Section A: Chemistry 9, no. 3 (2022): 953–68. http://dx.doi.org/10.18596/jotcsa.1083840.

Full text

Abstract:

Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In the present study, we report quantum molecular descriptors using conductor like screening model (COs) area, the linear polarizability, first and second order hyperpolarizability for modelling the toxicology of the nitro substituent on the benzene ring. All the molecular descriptors were performed using semi-empirical PM6 approaches. The QSAR model was developed using stepwise multiple linear regression. We found that the stable QSAR modelling

APA, Harvard, Vancouver, ISO, and other styles

35

Stanton, David T. "Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies." Journal of Chemical Information and Computer Sciences 39, no. 1 (1999): 11–20. http://dx.doi.org/10.1021/ci980102x.

Full text

APA, Harvard, Vancouver, ISO, and other styles

36

Khadikar, Padmakar V., Sneha Karmarkar, and Vijay K. Agrawal. "A Novel PI Index and Its Applications to QSPR/QSAR Studies." Journal of Chemical Information and Computer Sciences 41, no. 4 (2001): 934–49. http://dx.doi.org/10.1021/ci0003092.

Full text

APA, Harvard, Vancouver, ISO, and other styles

37

Sikarwar, Arun, Nitesh Gupta, Nilanjana Pancholi, Swagata Gupta, and Nitin S. Sapre. "QSAR and QSPR studies with principle eigen value of distance matrix." Material Science Research India 4, no. 1 (2007): 153–56. http://dx.doi.org/10.13005/msri/040120.

Full text

APA, Harvard, Vancouver, ISO, and other styles

38

Turner, Joseph V., David J. Cutler, Ian Spence, and Desmond J. Maddalena. "Selective descriptor pruning for QSAR/QSPR studies using artificial neural networks." Journal of Computational Chemistry 24, no. 7 (2003): 891–97. http://dx.doi.org/10.1002/jcc.10148.

Full text

APA, Harvard, Vancouver, ISO, and other styles

39

Radhika, V., S. Sree Kanth, and M. Vijjulatha. "CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones." E-Journal of Chemistry 7, s1 (2010): S75—S84. http://dx.doi.org/10.1155/2010/717865.

Full text

Abstract:

To understand the structural requirements of HIV-1 integrase inhibitors and to design new ligands against human HIV-1 integrase with enhanced inhibitory potency, a 3D QSAR (quantitative structure-activity relationship) study with comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) for a dataset of 35 bicyclic pyrimidinones which are inhibitors of human HIV-1 integrase was performed. QSAR models were computed with Sybyl. The 3D QSAR model showed very good statistical result, namely q2, r2and r2predvalues were high for both CoMFA and CoMSIA

APA, Harvard, Vancouver, ISO, and other styles

40

Garro Martinez, Juan C., Esteban G. Vega-Hissi, Matías F. Andrada, and Mario R. Estrada. "QSAR and 3D-QSAR studies applied to compounds with anticonvulsant activity." Expert Opinion on Drug Discovery 10, no. 1 (2014): 37–51. http://dx.doi.org/10.1517/17460441.2015.968123.

Full text

APA, Harvard, Vancouver, ISO, and other styles

41

Padmakar, V. Khadikar, T. Supuran Claudiu, Das Manikpuri Anju, Singb Shalini, and Lakhwan Meenakshi. "Quantitative Structure-Activity Relationship (QSAR) studies of carbonic anhydrase inhibitors and activators." Journal of Indian Chemical Society Vol. 88, Jan 2011 (2011): 25–85. https://doi.org/10.5281/zenodo.5762844.

Full text

Abstract:

Research Division, Laxmi Fumigation and Pest Control, Pvt. Ltd., 3, Khatipura, lndore-452 007, Madhya Pradesh, India <em>E-mail</em> : pvkhadikar@rediffmail.com Laboratorio di Chimica Bioinorganica, Departmento di Chimica, University of Florence, via della Lastruccia, 3, RM-188, Polo Scientifico, 50019 Sesto Fioventinol, Fireze, Italy <em>E-mail</em> : claudiu.supuran@unifi.it Department of Chemistry, ISLE, IPS Academy, Knowledge City, Rajendranagar, Indore-452 001, Madhya Pradesh, India <em>E-mail</em> : anju.dm@rediffmail.com Department of Chemistry, Barely College, Barely, Uttar Pradesh, In

APA, Harvard, Vancouver, ISO, and other styles

42

La Kilo, Jafar, Akram La Kilo, and Saprini Hamdiani. "QSAR and Ab Initio studies of quinolon-4(1H)-imine derivatives as antimalarial agents." Acta Chimica Asiana 4, no. 1 (2021): 192. http://dx.doi.org/10.29303/aca.v4i1.39.

Full text

Abstract:

Study on antimalarial activity of 22 quinolon-4(1H)-imine derivatives by using Quantitative Structure-Activity Relationships (QSAR) has been performed. Electronic and molecular descriptors were used in Quantitative Structure-Activity Relationships (QSAR) model and it was obtained from Hartree-Fock (HF) molecular orbital calculation with 6-31G basis set. QSAR analysis has been performed by multiple linear regression (MLR) method. The best equation of QSAR model on this study is: pEC50 = -4,177 + (37,902 x qC3) + (171,282 x qC8) + (9,061 x qC10) + (125,818 x qC11) + (-149,125 x qC17) + (191,623

APA, Harvard, Vancouver, ISO, and other styles

43

Arora, Kishor. "In-Silico QSAR Studies of Some Pyrazolone Compounds." European Journal of Advanced Chemistry Research 4, no. 4 (2023): 1–8. http://dx.doi.org/10.24018/ejchem.2023.4.4.148.

Full text

Abstract:

In-silico studies are fascinating the workers/scientists working in the field of drugs designing. The present paper includes QSAR studies related to some novel substituted pyrazolone derivatives. A series of seven pyrazolone compounds is taken for these studies. All the compounds were evaluated for antimicrobial activity against six different microbes viz. bacterial and fungal microbes. Their reported antimicrobial activities were used for Quantitative Structure Activity Relationship (QSAR) studies. The correlation between different computed molecular descriptor of the compounds with their rep

APA, Harvard, Vancouver, ISO, and other styles

44

Wernert, Gregory T., David A. Winkler, George Holan, and Gina Nicoletti. "Synthesis, Biological Activity, and QSAR Studies of Antimicrobial Agents Containing Biguanide Isosteres." Australian Journal of Chemistry 57, no. 1 (2004): 77. http://dx.doi.org/10.1071/ch03146.

Full text

Abstract:

Analogues of chlorhexidine and chemically related antimicrobial compounds were synthesized, based on a model in which the bisbiguanide moieties were replaced by conformationally restricted cyclic isosteres. This model was tested by measuring the antimicrobial activities of the compounds. Quantitative structure–activity relationship (QSAR) studies showed a parabolic dependence of antimicrobial activity on the lipophilicity of the compounds. The basicity of the functional groups in the molecules was also very important, as uncharged molecules were not able to disrupt the microbial phospholipid b

APA, Harvard, Vancouver, ISO, and other styles

45

Özkan Kızılırmak, Gül, Emre Sevgi, Şerife Büyükköse, and İsmail Naci Cangül. "Lower and Upper Bounds for Some Degree-Based Indices of Graphs." Fundamental Journal of Mathematics and Applications 8, no. 1 (2025): 12–18. https://doi.org/10.33401/fujma.1366063.

Full text

Abstract:

Topological indices are mathematical measurements regarding the chemical structures of any simple finite graph. These are used for QSAR and QSPR studies. We get bounds for some degree based topological indices of a graph using solely the vertex degrees. We obtain upper and lower bounds for these indices and investigate for the complete graphs, path graphs and Fibonacci-sum graphs.

APA, Harvard, Vancouver, ISO, and other styles

46

Huang, Tao, Guohui Sun, Lijiao Zhao, Na Zhang, Rugang Zhong, and Yongzhen Peng. "Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review." International Journal of Molecular Sciences 22, no. 16 (2021): 8557. http://dx.doi.org/10.3390/ijms22168557.

Full text

Abstract:

Nitroaromatic compounds (NACs) are ubiquitous in the environment due to their extensive industrial applications. The recalcitrance of NACs causes their arduous degradation, subsequently bringing about potential threats to human health and environmental safety. The problem of how to effectively predict the toxicity of NACs has drawn public concern over time. Quantitative structure–activity relationship (QSAR) is introduced as a cost-effective tool to quantitatively predict the toxicity of toxicants. Both OECD (Organization for Economic Co-operation and Development) and REACH (Registration, Eval

APA, Harvard, Vancouver, ISO, and other styles

47

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

48

Sun, Tian-Le, Haidar Ali, Bilal Ali, Usman Ali, Jia-Bao Liu, and Parvez Ali. "On Computation of Degree-Based Entropy of Planar Octahedron Networks." Journal of Function Spaces 2022 (March 9, 2022): 1–9. http://dx.doi.org/10.1155/2022/1220208.

Full text

Abstract:

Chemical graph theory is the combination of mathematical graph theory and chemistry. 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. The connectivity pattern such as planar octahedron network is used to predict physiochemical activity. In this article, we present some degree-based entropies of planar octahedron network.

APA, Harvard, Vancouver, ISO, and other styles

49

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

50

Asgaonkar, K. D., S. M. Patil, T. S. Chitre, S. D. Wani, and M. T. Singh. "QSAR tool for optimization of nitrobenzamide pharmacophore for antitubercular activity." Bulletin of the Karaganda University. "Chemistry" series 105, no. 1 (2022): 60–68. http://dx.doi.org/10.31489/2022ch1/60-68.

Full text

Abstract:

Tuberculosis (TB) is a leading cause of death worldwide from a single infectious agent, Mycobacterium tuberculosis (MTB), especially due to the development of resistant strains and its co-infections in HIV. Quantitative-structure activity relationship (QSAR) studies aid rapid drug discovery. In this work, 2D and 3D QSAR studies were carried out on a series of nitrobenzamide derivatives to design newer analogues for antitubercular activity. 2D QSAR was performed using MLR on a data set showing antitubercular activity. The 3D-QSAR studies were performed by kNN–MFA using simulated annealing varia

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!