Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications

Simple item page
dc.contributor.authorCubillán, Néstor
dc.contributor.authorMarrero-Ponce, Yovani
dc.contributor.authorAriza-Rico, Harold
dc.contributor.authorBarigye, Stephen J.
dc.contributor.authorValdes-Martini, José R.
dc.contributor.authorAlvarado, Ysaías J.
dc.date.accessioned2023-02-09T11:08:56Z
dc.date.available2023-02-09T11:08:56Z
dc.date.issued2015
dc.description.abstractA new family of alignment-free 3D descriptors based on TOMOCOMD-CARDD framework has been designed, namely 3D-linear indices. In this report, we have proposed the use of a generalized form of the geometric pairwise atom-atom distance matrix as structural information matrix. This matrix, denominated as non-stochastic, uses as matrix form of linear maps as well as their algebraic transformations: stochastic, double stochastic and mutual probabilities matrices. The methodology for 3D-QSAR studies is based on the combined use of global and local approaches. Principal component analysis reveals that the novel indices are capable of capturing structural information not codified by the indices implemented in the DRAGON’s software. Moreover, Shannon’s entropy based variability analysis comparing the 3D-linear indices with some relevant descriptors suggests that the former encode similar-to-better amount of structural information than these descriptors. Finally, a search for the best regressions for congeneric databases in QSPR modeling was performed. The overall results demonstrates satisfactory behavior.en_US
dc.identifier.citationCubillán, N., Marrero-Ponce, Y., Ariza-Rico, H., Barigye, S. J., García-Jacas, C. R., Valdes-Martini, J. R., & Alvarado, Y. J. (2015). Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications. Journal of Mathematical Chemistry, 53, 2028-2064.http://dx.doi.org/10.1007/s10910-015-0533-3en_US
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7667
dc.language.isoenen_US
dc.publisherJournal of Mathematical Chemistryen_US
dc.subjectTOMOCOMD-CARDDen_US
dc.subject3D-linear indexen_US
dc.subjectVariability analysisen_US
dc.subjectQSPR studen_US
dc.titleNovel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applicationsen_US
dc.typeArticleen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix theory, diversity–variability analysis and QSPR applications.pdf
Size:
1.34 MB
Format:
Adobe Portable Document Format
Description:
Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications
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