Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Silvina E. Fioressi"'
Publikováno v:
Results in Chemistry, Vol 4, Iss , Pp 100256- (2022)
A useful QSAR model was developed to predict the antichagas activity for 760 fenarimol analogues obtained from the ChEMBL database, which are considered as very active and selective inhibitors of Trypanosoma cruzi. Various molecular descriptor progra
Externí odkaz:
https://doaj.org/article/0ca1ac9347754055bcde3f137fe339e3
Publikováno v:
International Journal of Quantitative Structure-Property Relationships. 6:47-57
This work applied the quantitative structure-activity relationships (QSAR) theory to predict the inhibitory activity exhibited by 40 unsymmetrical aromatic disulfide compounds against the SARS-CoV main protease. Different freely available molecular d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5fadefb2cca007569d12b5a11305938
https://doi.org/10.4018/ijqspr.2021040104
https://doi.org/10.4018/ijqspr.2021040104
Publikováno v:
Chemical Engineering Research and Design. 154:115-121
We establish a Quantitative Structure-Property Relationships study on the Henry’s law constant of 530 heterogeneous compounds, including pesticides, solvents, aromatic hydrocarbons and persistent pollutants. The multivariable linear regression mode
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::be229c88894c1dc2a816c3cfa39993fb
https://doi.org/10.1016/j.cherd.2019.12.009
https://doi.org/10.1016/j.cherd.2019.12.009
Publikováno v:
Microchemical Journal. 145:872-882
Wavelength selection is a critical step in multivariate calibration. Variable selection methods are used to find the most relevant variables, leading to improved prediction accuracy, while simplifying both the built models and their interpretation. I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49e4d4c30b0bbc3c71452d1134509977
https://doi.org/10.1016/j.microc.2018.11.054
https://doi.org/10.1016/j.microc.2018.11.054
Many compounds have been proposed and tested as human epidermal growth factor receptor (EGFR) inhibitors for cancer treatment. Recently, new survival mechanisms of cancer cells have been discovered with the consequent resistance to therapy, which mak
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c7f597783b4561324f2a2905dc0c597
https://link.springer.com/article/10.1007/s00044-019-02437-y
https://link.springer.com/article/10.1007/s00044-019-02437-y
Autor:
Cristian Rojas, Daniel E. Bacelo, Pablo R. Duchowicz, José Francisco Aranda, Silvina E. Fioressi
Publikováno v:
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Water solubility is a key physicochemical parameter in pesticide control and regulation, although sometimes its experimental determination is not an easy task. In this study, we present Quantitative Structure-Property Relationships (QSPRs) for predic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ce129dcdf5f6ba9edbcefdb22f86b38
https://www.sciencedirect.com/science/article/abs/pii/S014765131831354X
https://www.sciencedirect.com/science/article/abs/pii/S014765131831354X
Publikováno v:
Journal of Molecular Liquids. 302:112572
Non conformational QSPR models were built for the aqueous solubility (mol/L) at 25 °C of 5610 structurally heterogeneous compounds, including pesticides, drugs and solvents, among others, with a wide range of aqueous solubility. The experimental dat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ba8e5a402b32bbb5c67958b9cab8c037
https://doi.org/10.1016/j.molliq.2020.112572
https://doi.org/10.1016/j.molliq.2020.112572
The equilibrium geometries and stabilities of bimetallic BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) clusters were investigated through DFT calculations. Cluster geometries were optimized using DFT Monte Carlo simulated annealing and the energies orde
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ed277f1600412baf540ca7c93f15a2a
Wiley Online Library
Wiley Online Library
Autor:
Daniel E. Bacelo, Silvina E. Fioressi, N. E. Ibezim, Gustavo Pablo Romanelli, Pablo R. Duchowicz, Valeria Palermo
Publikováno v:
SEDICI (UNLP)
Universidad Nacional de La Plata
instacron:UNLP
Universidad Nacional de La Plata
instacron:UNLP
The inhibitory HIV reverse transcriptase activity of 172 non-nucleoside indoyl aryl sulfones and sulfides is studied with a QSAR analysis, in order to identify the molecular characteristics influencing the interaction with the reverse transcriptase e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df00da9acd1b5b0939b3d59fdd5997ae
http://sedici.unlp.edu.ar/handle/10915/141435
http://sedici.unlp.edu.ar/handle/10915/141435
Autor:
Guillermo Bozzolo, Silvina E. Fioressi, Daniel E. Bacelo, Hugo O. Mosca, Mariela F. del Grosso
Publikováno v:
Computational Materials Science. 98:142-148
Cubic monoatomic nanoframes of Ag, Au, and Pt were modeled in terms of their evolution with temperature. Using an approximate quantum method for the energetics, Monte Carlo atomistic simulations were performed to determine the critical temperatures a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb8949b8a6e85549d771db800df3ab28
https://doi.org/10.1016/j.commatsci.2014.11.003
https://doi.org/10.1016/j.commatsci.2014.11.003