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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 27, Number 2
BKCSDE 27(2)
February 20, 2006 

3D-QSAR of Non-peptidyl Caspase-3 Enzyme Inhibitors Using CoMFA and CoMSIA
Do Young Lee, Kwan Hoon Hyun, Hyung Yeon Park, Kyung A Lee, Bon-Su Lee, Chan Kyung Kim*
CoMFA, CoMSIA, 3D-QSAR, Caspase-3 inhibitors
Three dimensional quantitative structure-activity relationship studies for a series of isatin derivatives as a nonpeptidyl caspase-3 enzyme inhibitor were investigated using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The first approach of non-peptidyl small molecules by 3D QSAR may be useful in guiding further development of potent caspase-3 inhibitors.
273 - 276
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