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A comparative study of quantitative structure activity relationship methods based on antitumor diarylsulfonylureas

Title
A comparative study of quantitative structure activity relationship methods based on antitumor diarylsulfonylureas
Authors
Park Choo H.-Y.Lim J.-S.Kam Y.Yeon Kim S.Lee J.
Ewha Authors
박혜영
SCOPUS Author ID
박혜영scopus
Issue Date
2001
Journal Title
European Journal of Medicinal Chemistry
ISSN
0223-5234JCR Link
Citation
vol. 36, no. 10, pp. 829 - 836
Indexed
SCI; SCIE; SCOPUS WOS scopus
Abstract
A series of 28 diarylsulfonylureas with antitumor activity was subjected to a three-dimensional quantitative activity relationship (3D-QSAR) study. Three different QSAR methods, comparative molecular field analysis (CoMFA), hologram QSAR (HQSAR) and comparative molecular similarity indices analysis (CoMSIA), were compared in terms of their potential for predictability. All three QSAR-based models had good predictability and yielded q2 values 0.74, 0.63 and 0.72, respectively. The CoMFA model provided the highest q2 and r2 values, which implied the significance of correlation of steric and electrostatic fields with biological activities. The number of components was 3-4 for all three QSAR methods. The quality of HQSAR or CoMSIA was slightly lower than that of CoNFA in terms of q2 and r2 values. HQSAR does not require the generation of a three-dimensional structure of molecules and CoMSIA does not require molecular superposition, therefore they are faster than CoMFA in data processing. © 2001 Éditions scientifiques et médicales Elsevier SAS.
DOI
10.1016/S0223-5234(01)01276-4
Appears in Collections:
약학대학 > 약학과 > Journal papers
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