A conformation of ibuprofen obtained from the MD simulation with its four cluster centers A-D (blue).

<p>A conformation of ibuprofen obtained from the MD simulation with its four cluster centers A-D (blue).</p>

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Bibliographic Details
Main Author:	Jordy Peeters (19194409) (author)
Other Authors:	Pieter De Gauquier (22453575) (author), Fardine Ameli (22453578) (author), Yvan Vander Heyden (8551152) (author), Debby Mangelings (22453581) (author), Kenno Vanommeslaeghe (1314444) (author)
Published:	2025
Subjects:	Biochemistry Genetics Science Policy Plant Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified scalar triple products pilot validation study cross validation error building quantitative structure approaches give rise >&# 945 ;</ vectorial molecular properties overall molecular shape chemically diverse set >< sub >< chiral chromatographic separations predicted elution sequence div >< p chiral molecular descriptors conformational ensemble obtained conformational ensemble molecular dynamics chiral separation test set chromatographic separation ></ sub ensemble steric selectivity factor rs </ resulting descriptors qser ), mathematical models low leave first time enantioselectivity relationships electrostatic chirality descriptors ”. descriptor values conformation dependence 7 descriptors 42 molecules 23 molecules 0814 ),
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