Proceedings of the PSK Conference (대한약학회:학술대회논문집)
- 2003.04a
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- Pages.247.2-248
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- 2003
3D-QSAR and docking studies of selective COX-2 inhibitors
- Kim, Hye-Jung (Lab. of CADD, KRICT) ;
- Chae, Chong-Hak (Dept. of Pharmacy Chungnam National Uni) ;
- Yoo, Sung-Eun (Dept. of Pharmacy Chungnam National Uni) ;
- Park, Kyung-Lae (Dept. of Pharmacy Chungnam National Univ)
- Published : 2003.04.01
Abstract
The three-dimensional quantitative structure-activity relationship (3D-QSAR) approach using comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) was applied to 62 derivatives known as COX-2 selective inhibitors. Partial least square (PLS) analyses produced good predicted models with q2 value of 0.803 (s=0.285, F=215.401, r2=0.951) and 0.769 (s=0.192, F=245.364, r2=0.980) for CoMFA and CoMSIA, respectively. (omitted)
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