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An integrated quantitative structure and mechanism of action-activity relationship model of human serum albumin binding

Authors
  • Serra, Angela1
  • Önlü, Serli1, 2
  • Coretto, Pietro3
  • Greco, Dario1, 4, 5
  • 1 Tampere University, Faculty of Medicine and Health Technology, Arvo Ylpön katu 34, Tampere, Finland , Tampere (Finland)
  • 2 Corporate Product Safety/Henkel AG & Co. KGaA, Düsseldorf, Germany , Düsseldorf (Germany)
  • 3 University of Salerno, DISES, STATLAB, Giovanni Paolo II 132, Fisciano, Italy , Fisciano (Italy)
  • 4 University of Helsinki, Finland, Institute of Biotechnology, Helsinki, Finland , Helsinki (Finland)
  • 5 Tampere University, BioMediTech institute, Tampere, Finland , Tampere (Finland)
Type
Published Article
Journal
Journal of Cheminformatics
Publisher
Springer International Publishing
Publication Date
Jun 06, 2019
Volume
11
Issue
1
Identifiers
DOI: 10.1186/s13321-019-0359-2
Source
Springer Nature
Keywords
License
Green

Abstract

BackgroundTraditional quantitative structure-activity relationship models usually neglect the molecular alterations happening in the exposed systems (the mechanism of action, MOA), that mediate between structural properties of compounds and phenotypic effects of an exposure.ResultsHere, we propose a computational strategy that integrates molecular descriptors and MOA information to better explain the mechanisms underlying biological endpoints of interest. By applying our methodology, we obtained a statistically robust and validated model to predict the binding affinity to human serum albumin. Our model is also able to provide new venues for the interpretation of the chemical-biological interactions.ConclusionOur observations suggest that integrated quantitative models of structural and MOA-activity relationships are promising complementary tools in the arsenal of strategies aiming at developing new safe- and useful-by-design compounds.

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