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


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 (FCh / DPCh / PK)
Urszula Judycka,,
- Pracownia Krystalochemii
, Karolina Jagiełło (FCh / DEChR / LECh)
Karolina Jagiełło,,
- Laboratory of Environmental Chemometrics
, L. Bober
L. Bober,,
, Jerzy Błażejowski (FCh / DPCh / LRS)
Jerzy Błażejowski,,
- Laboratory of Rentgenography and Spectroscopy
, Tomasz Puzyn (FCh / DEChR / LECh)
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
Journal seriesChemical Physics Letters, ISSN 0009-2614, (A 25 pkt)
Issue year2018
Publication size in sheets0.5
Keywords in Englishampholytic biologically interesting substances, chemometric analysis, principal component analysis, support vector machine approach, molecular/spectral characteristics
ASJC Classification1606 Physical and Theoretical Chemistry; 3100 General Physics and Astronomy
Languageen angielski
Score (nominal)25
ScoreMinisterial score = 25.0, 24-07-2019, ArticleFromJournal
Publication indicators WoS Citations = 3; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 0.721; WoS Impact Factor: 2017 = 1.686 (2) - 2017=1.615 (5)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.