Development of Ensemble Steric and Electrostatic Chirality (ESEC) descriptors for modelling chromatographic enantioseparations

Jordy Peeters; Pieter De Gauquier; Fardine Ameli; Yvan Vander Heyden; Debby Mangelings; Kenno Vanommeslaeghe

doi:10.1371/journal.pone.0333635

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Peer-reviewed

Research Article

Development of Ensemble Steric and Electrostatic Chirality (ESEC) descriptors for modelling chromatographic enantioseparations

Jordy Peeters ,

Contributed equally to this work with: Jordy Peeters, Pieter De Gauquier

Roles Conceptualization, Formal analysis, Investigation, Methodology, Software, Visualization, Writing – original draft

Affiliation Faculty of Medicine and Pharmacy, Department of Analytical Chemistry, Applied Chemometrics and Molecular Modelling, Vrije Universiteit Brussel (VUB), Brussels, Belgium

https://orcid.org/0000-0003-1604-4799

⨯
Pieter De Gauquier ,

Contributed equally to this work with: Jordy Peeters, Pieter De Gauquier

Roles Conceptualization, Formal analysis, Investigation, Methodology, Visualization, Writing – original draft

Affiliation Faculty of Medicine and Pharmacy, Department of Analytical Chemistry, Applied Chemometrics and Molecular Modelling, Vrije Universiteit Brussel (VUB), Brussels, Belgium

https://orcid.org/0000-0003-4233-8846

⨯
Fardine Ameli,

Roles Methodology, Writing – original draft

Affiliation Faculty of Medicine and Pharmacy, Department of Analytical Chemistry, Applied Chemometrics and Molecular Modelling, Vrije Universiteit Brussel (VUB), Brussels, Belgium

https://orcid.org/0000-0001-6703-959X

⨯
Yvan Vander Heyden,

Roles Conceptualization, Funding acquisition, Resources, Supervision, Writing – review & editing

Affiliation Faculty of Medicine and Pharmacy, Department of Analytical Chemistry, Applied Chemometrics and Molecular Modelling, Vrije Universiteit Brussel (VUB), Brussels, Belgium
⨯
Debby Mangelings,

Roles Conceptualization, Funding acquisition, Resources, Supervision, Writing – review & editing

Affiliation Faculty of Medicine and Pharmacy, Department of Analytical Chemistry, Applied Chemometrics and Molecular Modelling, Vrije Universiteit Brussel (VUB), Brussels, Belgium
⨯
Kenno Vanommeslaeghe

Roles Conceptualization, Funding acquisition, Methodology, Software, Supervision, Writing – review & editing

* E-mail: public@kenno.org

Affiliation Faculty of Medicine and Pharmacy, Department of Analytical Chemistry, Applied Chemometrics and Molecular Modelling, Vrije Universiteit Brussel (VUB), Brussels, Belgium

https://orcid.org/0000-0003-1786-5708

⨯

Development of Ensemble Steric and Electrostatic Chirality (ESEC) descriptors for modelling chromatographic enantioseparations

Jordy Peeters,
Pieter De Gauquier,
Fardine Ameli,
Yvan Vander Heyden,
Debby Mangelings,
Kenno Vanommeslaeghe

Published: October 17, 2025
https://doi.org/10.1371/journal.pone.0333635

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