Assessing therapeutic relevance of biologically interesting, ampholytic substances based on their physicochemical and spectral characteristics with chemometric tools

Urszula Judycka , Karolina Jagiełło , L. Bober , Jerzy Błażejowski , Tomasz Puzyn

Abstract

Chemometric tools were applied to investigate the biological behaviour of ampholytic substances in relation to their physicochemical and spectral properties. Results of the Principal Component Analysis suggest that size of molecules and their electronic and spectral characteristics are the key properties required to predict therapeutic relevance of the compounds examined. These properties were used for developing the structure-activity classification model. The classification model allows assessing the therapeutic behaviour of ampholytic substances on the basis of solely values of descriptors that can be obtained computationally. Thus, the prediction is possible without necessity of carrying out time-consuming and expensive laboratory tests, which is its main advantage.
Author Urszula Judycka PK
Urszula Judycka,,
- Pracownia Krystalochemii
, Karolina Jagiełło PChŚ
Karolina Jagiełło,,
- Laboratory of Environmental Chemometrics
, L. Bober
L. Bober,,
-
, Jerzy Błażejowski PRiS
Jerzy Błażejowski,,
- Laboratory of Rentgenography and Spectroscopy
, Tomasz Puzyn PChŚ
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
Journal seriesChemical Physics Letters, ISSN 0009-2614
Issue year2018
Vol701
Pages58-64
Publication size in sheets0.5
Keywords in Englishampholytic biologically interesting substances, chemometric analysis, principal component analysis, support vector machine approach, molecular/spectral characteristics
DOIDOI:10.1016/j.cplett.2018.04.040
URL https://doi.org/10.1016/j.cplett.2018.04.040
Languageen angielski
Score (nominal)30
ScoreMinisterial score = 25.0, 27-04-2018, ArticleFromJournal
Ministerial score (2013-2016) = 30.0, 27-04-2018, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 1.815 (2) - 2016=1.759 (5)
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