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Wyszukujesz frazę "QSAR" wg kryterium: Temat


Tytuł:
An algorithm for data quality assessment in predictive toxicology
Autorzy:
Malazizi, L.
Neagu, D.
Chaudhry, Q.
Powiązania:
https://bibliotekanauki.pl/articles/1943267.pdf
Data publikacji:
2007
Wydawca:
Politechnika Gdańska
Tematy:
QSAR models
data quality
data cleaning
Opis:
Lack of the quality of the information that is integrated from heterogeneous sources is an important issue in many scientific domains. In toxicology the importance is even greater since the data is used for Quantitative Structure Activity Relationship (QSAR) modeling for prediction of chemical toxicity of new compounds. Much work has been done on QSARs but little attention has been paid to the quality of the data used. The underlying concept points to the absence of the quality criteria framework in this domain. This paper presents a review on some of the existing data quality assessment methods in various domains and their relevance and possible application to predictive toxicology, highlights number of data quality deficiencies from experimental work on internal data and also proposes some quality metrics and an algorithm for assessing data quality concluded from the results.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2007, 11, 1-2; 103-115
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
QSARs of some novel isosteric heterocyclics with antifungal activity.
Autorzy:
Yalçìn, İsmail
Ören, İlkay
Temiz, Özlem
Şener, Esin
Powiązania:
https://bibliotekanauki.pl/articles/1044379.pdf
Data publikacji:
2000
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
isosteric heterocyclics
antifungal activity
QSAR analysis
Opis:
QSAR analysis of a set of previously synthesized 2,5,6-trisubstituted benzoxazole, benzimidazole and 2-substituted oxazolo(4,5-b)pyridine derivatives tested for growth inhibitory activity against Candida albicans, was performed by using the computer-assisted multiple regression procedure. The activity contributions for either heterocyclic ring systems or substituent effects of these compounds were determined from the correlation equation and the predictions for the lead optimization were described. The resulting QSAR revealed that the oxazolo(4,5-b)pyridine ring system with the substitution of a benzyl moiety at position 2 was the most favourable structure among the heterocyclic nuclei. Moreover, the fifth position in the fused ring system is found more significant than the other positions in improving the activity.
Źródło:
Acta Biochimica Polonica; 2000, 47, 2; 481-486
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Self-organizing neural network for modeling 3D QSAR of colchicinoids.
Autorzy:
Polański, Jarosław
Powiązania:
https://bibliotekanauki.pl/articles/1044388.pdf
Data publikacji:
2000
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
neural networks
3D QSAR
colchicinoids
Opis:
A novel scheme for modeling 3D QSAR has been developed. A method involving multiple self-organizing neural network adjusted to be analyzed by the PLS (partial least squares) analysis was used to model 3D QSAR of the selected colchicinoids. The model obtained allows the identification of some structural determinants of the biological activity of compounds.
Źródło:
Acta Biochimica Polonica; 2000, 47, 1; 37-45
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
QSAR study of amine collectors for iron ore reverse flotation
Autorzy:
Wang, Benying
Xu, Xinyang
Duan, Hao
Wang, Xinyang
Powiązania:
https://bibliotekanauki.pl/articles/110929.pdf
Data publikacji:
2019
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
QSAR
separation efficiency
reverse flotation
amine collectors
Opis:
In order to reveal the relationship between flotation behaviors of collectors and their structures, quantitative structure–activity relationship (QSAR) study about separation efficiency of quartz from hematite using amine collectors was performed. The genetic function approximation (GFA) algorithm was applied to generate the correlation models and model with acceptable R2 and Rcv2 (cross validated R-squared) correlation coefficients (R2=0.9666, Rcv2=0.9201) was developed. The model revealed that the Lowest Unoccupied Molecular Orbital (LUMO) energy of the molecule, the charge of nitrogen and the electronegativity of polar group were the major factors that affected the separation efficiency of collectors. The higher nitrogen charge, the larger electronegativity of polar group and the more positive of LUMO energy of amine collectors were, the higher separation efficiency would be.
Źródło:
Physicochemical Problems of Mineral Processing; 2019, 55, 5; 1059-1069
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A DFT study or the relationship between the electronic structure and the antiplasmodial activity of a series of 4-anilino-2-trichloromethylquinazolines derivatives
Autorzy:
Anatovi, Wilfried
Kpotin, Gaston A.
Kuevi, Urbain A.
Houngue-Kpota, Alice
Atohoun, Guy S.
Mensah, Jean-Baptiste
Gómez-Jeria, Juan S.
Powiązania:
https://bibliotekanauki.pl/articles/1178269.pdf
Data publikacji:
2017
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
4-anilino-2-trichloromethylquinazolines
DFT
KPG method
QSAR
antiplasmodial
Opis:
A theoretical study of the relationships between the electronic structure and the antiplasmodial activity of a series of 4-anilino-2-trichloromethylquinazolines derivatives on plasmodium genes was carried out. The electronic structure of molecules was calculated at the B3LYP/6-31G(d,p) level with full geometry optimization. A statistically significant equation (R = 0.98, R² = 0.96, adj-R² = 0.94, F (12, 20) = 43.49 (p < 0.000001) and SD = 0.12) was obtained relating the variation of the biological activity with the variation of a set of local atomic reactivity indices. Based on the analysis of the results, a two-dimensional antiplasmodial pharmacophore was proposed. The process seems to be orbital and charge controlled.
Źródło:
World Scientific News; 2017, 88, 2; 138-151
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Degradation mechanism study of amine collectors in Fenton process by quantitative structure-activity relationship analysis
Autorzy:
Wang, X.
Liu, W.
Duan, H.
Powiązania:
https://bibliotekanauki.pl/articles/110363.pdf
Data publikacji:
2018
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
amine collectors
Fenton process
QSAR
degradation mechanism
quantum chemistry
Opis:
In this study, advanced oxidation processes (AOPs), Fenton process, was applied to degrade ten amine collectors. The experimental results indicated that most of the tested amines could be removed rapidly and effectively at pH=4, while the degradation of quaternary ammonium compounds was less than others. To research the Fenton oxidation process, the degradation-rate constants of amine collectors were calculated by the pseudo-second order kinetic model, then which was used as the dependent variable to establish a quantitative structure activity relationship (QSAR) model. Meanwhile, 16 molecular structure descriptors and quantum mechanical parameters for amine collectors were simulated and analyzed by using Materials Studio software. The optimum QSAR model was established based on the partial least squares regression (PLS) method and confirmed by the statistics analysis. The model revealed that hydrogen bond acceptor (HBA) and the maximum values of electrophilic attack in C atom sites (f(-)c) were the major effect factors for the degradation-rate constants of amine collector.
Źródło:
Physicochemical Problems of Mineral Processing; 2018, 54, 3; 713-721
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The analysis of structure-anticancer and antiviral activity relationships for macrocyclic pyridinophanes and their analogues on the basis of 4D QSAR models (simplex representation of molecular structure).
Autorzy:
Kuz'min, Victor
Artemenko, Anatoly
Lozitsky, Victor
Muratov, Eugene
Fedtchouk, Alla
Dyachenko, Natalia
Nosach, Lidiya
Gridina, Tatiyana
Shitikova, Larisa
Mudrik, Liubov
Mescheriakov, Aleksey
Chelombitko, Vladislav
Zheltvay, Andrey
Vanden Eynde, Jean-Jaques
Powiązania:
https://bibliotekanauki.pl/articles/1043822.pdf
Data publikacji:
2002
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
macrocyclic pyridinophanes
anticancer and antiviral activity
4D QSAR
Opis:
A new 4D-QSAR approach has been considered. For all investigated molecules the 3D structural models have been created and the set of conformers (fourth dimension) have been used. Each conformer is represented as a system of different simplexes (tetratomic fragments of fixed structure, chirality and symmetry). The investigation of influence of molecular structure of macrocyclic pyridinophanes, their analogues and certain other compounds on anticancer and antiviral (anti-influenza, antiherpes and antiadenovirus) activity has been carried out by means of the 4D-QSAR. Statistic characteristics for QSAR of PLS (partial least squares) models are satisfactory (R = 0.92-0.97; CVR = 0.63-0.83). Molecular fragments increasing and decreasing biological activity were defined. This information may be useful for design and direct synthesis of novel anticancer and antiviral agents.
Źródło:
Acta Biochimica Polonica; 2002, 49, 1; 157-168
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Conformational Analysis, Substituent Effect and Structure activity Relationships of 16-Membered Macrodiolides
Autorzy:
Mazri, R.
Belaidi, S.
Kerassa, A.
Lanez, T.
Powiązania:
https://bibliotekanauki.pl/articles/412492.pdf
Data publikacji:
2014
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
macrodiolide
antibiotic
structure
ab intio
PM3
Lipinski rule and QSAR Properties
Opis:
Electronic structures, Conformational Analysis, effect of the substitution and structure activity Relationships for macrodiolides, have been studied by PM3 and ab initio methods. In the present work, the calculated values, namely net charges, bond lengths, MESP, dipole moments, electron-affinities, heats of formation, drug-likeness and QSAR properties, are reported and discussed in terms of the biological activity of macrodiolides.
Źródło:
International Letters of Chemistry, Physics and Astronomy; 2014, 14, 2; 146-167
2299-3843
Pojawia się w:
International Letters of Chemistry, Physics and Astronomy
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis, assessment of substituent effect and antimicrobial activities of some substituted (E)-Nbenzylidene- 5-bromopyridin-2-amines
Autorzy:
Senbagam, Rajamohan
Vanangamudi, Ganesan
Thirunarayanan, Ganesamoorthy
Powiązania:
https://bibliotekanauki.pl/articles/763969.pdf
Data publikacji:
2015
Wydawca:
Uniwersytet Marii Curie-Skłodowskiej. Wydawnictwo Uniwersytetu Marii Curie-Skłodowskiej
Tematy:
E-imines
UV
IR and NMR spectra
Spectral QSAR study
Antimicrobial activities
Opis:
A series of substituted (E)-N-benzylidene-5-bromopyridin-2-amine compounds have been synthesized from 5-bromo-2-aminopyridine with different substituted benzaldehydes. The structure of the adducts was confirmed by their physical constants, UV, IR and NMR spectral data. The observed UV absorption maximum λmaxC=N(nm), IR frequencies νC=N(cm-1), The 1H and 13C NMR δ(ppm) chemical shifts values have been correlated with Hammett substituent constants and F and R parameters using single and multi-linear regression analysis. From the results of statistical analysis, the effect of substituents on the spectral data has been studied. The antimicrobial activities of all synthesized imines have been studied using Bauer-Kirby method.
Źródło:
Annales Universitatis Mariae Curie-Skłodowska, sectio AA – Chemia; 2015, 70, 2
2083-358X
Pojawia się w:
Annales Universitatis Mariae Curie-Skłodowska, sectio AA – Chemia
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis, Assessment of substituent effect and Antimicrobial activities of some substituted (E)-N-benzylidene-4H-1,2,4-triazol-4-amines
Autorzy:
Senbagam, R.
Rajarajan, M.
Vijayakumar, R.
Manikandan, V.
Balaji, S.
Vanangamudi, G.
Thirunarayanan, G.
Powiązania:
https://bibliotekanauki.pl/articles/1194005.pdf
Data publikacji:
2015
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
IR and NMR spectra
QSAR study
UV
antimicrobial study
heterocyclic Schiff bases
synthesis
Opis:
Schiff H., Justus Liebigs Annalen der Chemie. 131(1) (1864) 118-9. [2] Lau K. Y., Mayr A., Cheung K. K., Inorgnic Chimica Acta. 285 (1999) 223-232. [3] Shawali A. S., Harb N. M. S., Badahdah K. O., Journal of Heterocyclic Chemistry. 22 (1985) 1397-1403. [4] Gupta K. C., Sutar A. K., Coordination Chemistry Review. 252 (2008) 1420-1450. [5] Yuan M., Zhao F., Zhang W., Wang Z. M., Gao S., Inorgnic Chemistry. 46 (2007) 11235-42. [6] Nakaic T., Meddu S., Kurahashi T., Japan Patent. 7389932 (1973); Chemical Abstracts. 81(1974) 65182. [7] Quraishi Harion M. A., Sharma K., Journal of Materials Chemistry and Physics. 78 (2002) 18-21. [8] Ramesh S., Rajeshwari S., Elctrochimica Acta. 49 (2004) 811-820. [9] Colter R. J., Matzner M., Ring terming poly, Part B-1, ‘Heterocyclic Ring’ Academic, New Youk, (1972). [10] Popp. F. D., Journal of Organic Chemistry. 26 (1961) 1566-1568. [11] Rao X., Huang X., He L., Song J., Song Z., Shang S., Combinatorial Chemistry & High Throughput Screening. 15 (2012) 840-844. [12] Hadjipavlou-litina D. J., Geronikaki A. A., Letters in Drug Design & Discovery. 15 (1996) 199-206. [13] Tiwary M., Naik S. N., Tiwari D. K., Mittal P. K., Yadav S., Journal of vector Brone Diseases. 44 (2007) 198-204. [14] Solak N., Rollas S., Arkivoc. (2006) 173-181. [15] Wadher S. J., Puranik M. P., Karande N. A., Yeole P. G., International Journal of Pharm Tech Research 1 (2009) 22-33. [16] Cates A. L., Rasheed S. M., Pharmaceutical Research 6 (1984) 271-273. [17] Sakthinathan S. P., Suresh R., Mala V., Sathiyamoorthi K., Kamalakkannan D., Ranganathan K., John Joseph S., Vanangamudi G., Thirunarayanan G., International Journal of Scientific Research and Knowledge, 1(11) (2013) 472. [18] Sakthinathan S. P., Suresh R., Mala V., Sathiyamoorthi K., Kamalakkannan D., Ranganathan K., Arulkumaran R., Vijayakumar S., Sundararajan R., Vanangamudi G., Thirunarayanan G., International Letters of Chemistry, Physics and Astronomy. 6 (2013) 77. [19] Suresh R., Kamalakkannan D., Ranganathan K., Arulkumaran R., Sundararajan R., Sakthinathan S. P., Vijayakumar S., Sathiyamoorthi K., Mala V., Vanangamudi G., Thirumurthy K., Mayavel P., Thirunarayanan G., Spectrochim. Acta, 101A (2013) 239. [20] Arulkumaran R., Vijayakumar S., Sakthinathan S.P., Kamalakkannan D., Ranganathan K., Suresh R., Sundararajan R., Vanangamudi G., Thirunarayanan G., Journal of Chilean Chemical Society. 2 (2013) 58. [21] Thirunarayanan G., Gopalakrishnan M., Vanangamudi G., Spectrochemica Acta 67A (2007)1106-1112 [22] Swain C. G., Lupton E. C., Journal of American Chemical Society. 90 (1968) 4328-4337. [23] Bauer A. W., Kirby W. M. M., Sherris J. C., Truck M., American Journal of Clinical Pathology. 45 (1966) 493-498.
Źródło:
World Scientific News; 2015, 8; 176-191
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Recent advances in computational chemistry for identification of ligands for biological receptors: interdisciplinary aspects
Autorzy:
Todorov, M.
Powiązania:
https://bibliotekanauki.pl/articles/1715.pdf
Data publikacji:
2018
Wydawca:
Uniwersytet Opolski. Instytut Nauk o Zdrowiu
Tematy:
computational chemistry
identification
ligand
biological receptor
nuclear receptor
human health
interdisciplinary aspect
QSAR method
Opis:
Background: Computational (in silico) methods, such as quantitative structure-activity relationships (QSARs) are already well recognized and used in many screening programs related to environmental, industrial and medical chemistry. The main idea of the QSAR is that there is a relationship between molecular structure and ultimate biological effect caused by a chemical compound. In this respect the approach could be used successfully for prediction of various biological endpoints caused by chemical compounds including receptor binding affinity. Aim of the study: In the current study the capabilities for structure-activity modelling incorporated in noncommercial software tool have been employed for investigating the binding effect of xenobiotics toward estrogen and human pregnane X receptor. Material and methods: The analysis was performed by making use of the non-commercial software platform QSAR Toolbox. This system allows application of a set of built-in models for different biological effects, and also allows incorporation of new models for other endpoints. Results: Two models have been applied for predicting the binding effect toward estrogen and human pregnane X receptors of a large number of chemicals collected in a single database of high practical concern. The results show that there are many chemicals which are able to bind the investigated receptors. Since those chemicals are encountered in the environment, they could be considered as potential threat for society. Conclusions: The obtained results could be used as initial step for further experimental testing of those chemicals in order to confirm their potential to harm biological systems in the body.
Źródło:
Medical Science Pulse; 2018, 12, 1
2544-1558
2544-1620
Pojawia się w:
Medical Science Pulse
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Spectral QSAR and QPR study of some (E)-4-(((2 hydroxy-6-(substituted phenyl)-1,6 dihydropyrimidin 4-yl)methyl)diazenyl)benzoic acid derivatives
Autorzy:
Thirunarayanan, G.
Sekar, K. G.
Powiązania:
https://bibliotekanauki.pl/articles/412619.pdf
Data publikacji:
2014
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
Dihydropyrimidines
Diazenyl benzoic acids
IR spectra
NMR spectra
Hammett correlation
QSAR and QPR study
Opis:
A series of titled compounds were synthesized and recorded the infrared and NMR spectra. The assigned spectral group frequencies were correlated with Hammett substituent constants, F and R parameter. From the statistical analysis results, the effect of substituents on the spectral group frequencies has been studied.
Źródło:
International Letters of Chemistry, Physics and Astronomy; 2014, 17, 1; 10-20
2299-3843
Pojawia się w:
International Letters of Chemistry, Physics and Astronomy
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Structure Activity Relationships, QSAR Modeling and Drug-like calculations of TP inhibition of 1,3,4-oxadiazoline-2-thione Derivatives
Autorzy:
Almi, Z.
Belaidi, S.
Lanez, T.
Tchouar, N.
Powiązania:
https://bibliotekanauki.pl/articles/971332.pdf
Data publikacji:
2014
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
SAR
QSAR
drug-like
TP inhibitory
MLR
1,3,4-oxadiazoline-2-thione derivatives
Opis:
QSAR studies have been performed on twenty-one molecules of 1,3,4-oxadiazoline-2-thiones. The compounds used are among the most thymidine phosphorylase (TP) inhibitors. A multiple linear regression (MLR) procedure was used to design the relationships between molecular descriptor and TP inhibition of the 1,3,4-oxadiazoline-2-thione derivatives. The predictivity of the model was estimated by cross-validation with the leave-one-out method. Our results suggest a QSAR model based of the following descriptors: logP, HE, Pol, MR, MV, and MW, qO1, SAG, for the TP inhibitory activity. To confirm the predictive power of the models, an external set of molecules was used. High correlation between experimental and predicted activity values was observed, indicating the validation and the good quality of the derived QSAR models.
Źródło:
International Letters of Chemistry, Physics and Astronomy; 2014, 18; 113-124
2299-3843
Pojawia się w:
International Letters of Chemistry, Physics and Astronomy
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular modelling techniques in environmental research
Autorzy:
Urniaż, R. D.
Rutkowska, E.
Jastrzębski, J. P.
Książek, P.
Rudnicka, K.
Powiązania:
https://bibliotekanauki.pl/articles/363208.pdf
Data publikacji:
2013
Wydawca:
Uniwersytet Warmińsko-Mazurski w Olsztynie
Tematy:
molecular dynamics
molecular modeling
pharmacokinetics
pharmacophore modeling
QSAR
dynamika molekularna
modelowanie molekularne
farmakokinetyka
modelowanie farmakoforowe
Opis:
Over the last few decades significant increase in computational methods (in silico) was annotated. Novel methods have been developed and applied for hypothesis improvement and testing in regions of industrial, pharmaceutical and environmental research. The term in silico methods include variety of approaches. Considerable attention has been attracted to databases, data analysis tools, quantitative structure-activity relationships (QSAR), pharmacophore models, molecular docking and dynamics, pharmacokinetics and other molecular modelling techniques. In silico methods are often accompanied by experimental data, both to create the model and to test it. Such models are frequently used in the discovery and optimization of novel molecules with expected affinity to a target, the estimation of absorption, distribution, metabolism, excretion and toxicity properties as well as physicochemical characterization. The review summarizes briefly the applications of most common molecular modelling techniques and evaluates their application in environmental research. Additionally, this study considers computer aided methods as potential and complex tools that may serve as valuable partnership with wet-lab experiments and may provide a rational aid to minimize the cost and time of research.
Źródło:
Environmental Biotechnology; 2013, 9, 2; 39-51
1734-4964
Pojawia się w:
Environmental Biotechnology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Possible computational filter to detect proteins associated to influenza A subtype H1N1
Autorzy:
Polanco, Carlos
Buhse, Thomas
Castañón-González, Jorge
Samaniego, José
Powiązania:
https://bibliotekanauki.pl/articles/1039197.pdf
Data publikacji:
2014
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
Polarity Index Method
influenza A virus subtype H1N1
drug design
QSAR method
Opis:
The design of drugs with bioinformatics methods to identify proteins and peptides with a specific toxic action is increasingly recurrent. Here, we identify toxic proteins towards the influenza A virus subtype H1N1 located at the UniProt database. Our quantitative structure-activity relationship (QSAR) approach is based on the analysis of the linear peptide sequence with the so-called Polarity Index Method that shows an efficiency of 90% for proteins from the Uniprot Database. This method was exhaustively verified with the APD2, CPPsite, Uniprot, and AmyPDB databases as well as with the set of antibacterial peptides studied by del Rio et al. and Oldfield et al.
Źródło:
Acta Biochimica Polonica; 2014, 61, 4; 693-698
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł

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