Please use this identifier to cite or link to this item:
https://open.uns.ac.rs/handle/123456789/10342
Title: | Multivariate evaluation of the correlation between retention data and molecular descriptors of antiepileptic hydantoin analogs | Authors: | Đaković-Sekulić, Tatjana Smoliński A. Trišović N. Ušćumlić G. |
Issue Date: | 1-Mar-2012 | Journal: | Journal of Chemometrics | Abstract: | 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. © 2012 John Wiley & Sons, Ltd. | URI: | https://open.uns.ac.rs/handle/123456789/10342 | ISSN: | 08869383 | DOI: | 10.1002/cem.1421 |
Appears in Collections: | PMF Publikacije/Publications |
Show full item record
SCOPUSTM
Citations
4
checked on May 10, 2024
Page view(s)
12
Last Week
9
9
Last month
0
0
checked on May 3, 2024
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.