Article (Scientific journals)
User-Driven Strategy for In Silico Screening of Reversed-Phase Liquid Chromatography Conditions for Known Pharmaceutical-Related Small Molecules
Van Laethem, Thomas; Kumari, Priyanka; Boulanger, Bruno et al.
2022In Molecules, 27 (23), p. 8306
Peer Reviewed verified by ORBi
 

Files


Full Text
molecules-27-08306-v2.pdf
Publisher postprint (4.08 MB) Creative Commons License - Attribution
Download
Annexes
molecules-27-08306-s001.zip
(210.15 kB) Creative Commons License - Attribution
Download

All documents in ORBi are protected by a user license.

Send to



Details



Keywords :
Chemistry (miscellaneous); Analytical Chemistry; Organic Chemistry; Physical and Theoretical Chemistry; Molecular Medicine; Drug Discovery; Pharmaceutical Science
Abstract :
[en] In the pharmaceutical field, and more precisely in quality control laboratories, robust liquid chromatographic methods are needed to separate and analyze mixtures of compounds. The development of such chromatographic methods for new mixtures can result in a long and tedious process even while using the design of experiments methodology. However, developments could be accelerated with the help of in silico screening. In this work, the usefulness of a strategy combining response surface methodology (RSM) followed by multicriteria decision analysis (MCDA) applied to predictions from a quantitative structure–retention relationship (QSRR) model is demonstrated. The developed strategy shows that selecting equations for the retention time prediction models based on the pKa of the compound allows flexibility in the models. The MCDA developed is shown to help to make decisions on different criteria while being robust to the user’s decision on the weights for each criterion. This strategy is proposed for the screening phase of the method lifecycle. The strategy offers the possibility to the user to select chromatographic conditions based on multiple criteria without being too sensitive to the importance given to them. The conditions with the highest desirability are defined as the starting point for further optimization steps.
Research Center/Unit :
CIRM - Centre Interdisciplinaire de Recherche sur le Médicament - ULiège
Disciplines :
Pharmacy, pharmacology & toxicology
Author, co-author :
Van Laethem, Thomas  ;  Université de Liège - ULiège > Unités de recherche interfacultaires > Centre Interdisciplinaire de Recherche sur le Médicament (CIRM)
Kumari, Priyanka  ;  Université de Liège - ULiège > Unités de recherche interfacultaires > Centre Interdisciplinaire de Recherche sur le Médicament (CIRM)
Boulanger, Bruno ;  Université de Liège - ULiège > Département de pharmacie > Chimie analytique
Hubert, Philippe  ;  Université de Liège - ULiège > Département de pharmacie > Chimie analytique
Fillet, Marianne  ;  Université de Liège - ULiège > Département de pharmacie > Analyse des médicaments
Sacre, Pierre-Yves  ;  Université de Liège - ULiège > Département de pharmacie > Chimie analytique
Hubert, Cédric  ;  Université de Liège - ULiège > Département de pharmacie > Chimie analytique
Language :
English
Title :
User-Driven Strategy for In Silico Screening of Reversed-Phase Liquid Chromatography Conditions for Known Pharmaceutical-Related Small Molecules
Publication date :
28 November 2022
Journal title :
Molecules
eISSN :
1420-3049
Publisher :
MDPI AG
Volume :
27
Issue :
23
Pages :
8306
Peer reviewed :
Peer Reviewed verified by ORBi
Name of the research project :
FWO/FNRS Belgium EOS-programme
Funders :
FWO - Fonds Wetenschappelijk Onderzoek Vlaanderen
F.R.S.-FNRS - Fonds de la Recherche Scientifique
Funding number :
30897864
Funding text :
Grant number 30897864 “Chemical Information Mining in a ComplexWorld”.
Available on ORBi :
since 05 December 2022

Statistics


Number of views
44 (13 by ULiège)
Number of downloads
27 (1 by ULiège)

Scopus citations®
 
3
Scopus citations®
without self-citations
1
OpenCitations
 
0
OpenAlex citations
 
3

Bibliography


Similar publications



Contact ORBi