Discrete Fourier Transform based Multivariate Image Analysis: Application to Modeling Aromatase Inhibitory Activity.

Simple item page
dc.contributor.authorBarigye, Stephen J.
dc.contributor.authorFreitas, Matheus P.
dc.contributor.authorAusina, Priscila
dc.contributor.authorCastillo-Garit, Juan Alberto
dc.date.accessioned2023-02-09T14:46:42Z
dc.date.available2023-02-09T14:46:42Z
dc.date.issued2018
dc.description.abstractWe recently generalized the formerly alignment-dependent multivariate image analysis applied to quantitative structure–activity relationships (MIA-QSAR) method through the application of the discrete Fourier transform (DFT), allowing for its application to noncongruent and structurally diverse chemical compound data sets. Here we report the first practical application of this method in the screening of molecular entities of therapeutic interest, with human aromatase inhibitory activity as the case study. We developed an ensemble classification model based on the two-dimensional (2D) DFT MIA-QSAR descriptors, with which we screened the NCI Diversity Set V (1593 compounds) and obtained 34 chemical compounds with possible aromatase inhibitory activity. These compounds were docked into the aromatase active site, and the 10 most promising compounds were selected for in vitro experimental validation. Of these compounds, 7419 (nonsteroidal) and 89 201 (steroidal) demonstrated satisfactory antiproliferative and aromatase inhibitory activities. The obtained results suggest that the 2D-DFT MIA-QSAR method may be useful in ligand-based virtual screening of new molecular entities of therapeutic utility.en_US
dc.identifier.citationBarigye, S. J., Freitas, M. P., Ausina, P., Zancan, P., Sola-Penna, M., & Castillo-Garit, J. A. (2018). Discrete Fourier transform-based multivariate image analysis: application to modeling of aromatase inhibitory activity. ACS Combinatorial Science, 20(2), 75-81.https://doi.org/10.1021/acscombsci.7b00155en_US
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7684
dc.language.isoenen_US
dc.publisherACS Combinatorial Scienceen_US
dc.subjectmultivariate image analysisen_US
dc.subjectdiscrete Fourier transformen_US
dc.subjectQSARen_US
dc.subjectaromatase inhibitory activityen_US
dc.titleDiscrete Fourier Transform based Multivariate Image Analysis: Application to Modeling Aromatase Inhibitory Activity.en_US
dc.typeArticleen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Discrete Fourier Transform-Based Multivariate Image Analysis Application to Modeling of Aromatase Inhibitory Activity.pdf
Size:
894.37 KB
Format:
Adobe Portable Document Format
Description:
Discrete Fourier Transform-Based Multivariate Image Analysis: Application to Modeling of Aromatase Inhibitory Activity
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Engineering and Technology