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Multivariate evaluation of the correlation between retention data and molecular descriptors of antiepileptic hydantoin analogs
Author(s) -
DjakovićSekulić Tatjana,
Smoliński Adam,
Trišović Nemanja,
Ušćumlić Gordana
Publication year - 2012
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.1421
Subject(s) - partial least squares regression , chemistry , hydantoin , molecular descriptor , quantitative structure–activity relationship , principal component analysis , multivariate statistics , chromatography , stereochemistry , organic chemistry , computer science , artificial intelligence , machine learning
Molecular properties relevant to pharmacokinetics of two sets of newly synthesized hydantoin derivatives based on two well‐known drugs (Nirvanol and Phenytoin) were studied. Properties under consideration were either determined empirically by reversed‐phase high‐performance thin‐layer chromatography or calculated by the use of established theoretical medicinal chemistry/drug design software. These properties represent selected structural features of analytes, which affect their processes of absorption, distribution, metabolism, excretion, and toxicity. Principal component analysis was used to visualize the differences between six mobile phase modifiers used as well as similarities between 24 analyzed compounds. To find appropriate quantitative relationships between R M, W for the tested compounds and molecular descriptors, stepwise regression, partial least squares (PLS), and robust PLS were used. The best results were obtained with robust PLS. Copyright © 2012 John Wiley & Sons, Ltd.