Proceedings of the PSK Conference (대한약학회:학술대회논문집)
- 2003.10b
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- Pages.185.2-185.2
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- 2003
The docking and searching approach to hit COX-2 inhibitors
- Kim, Jong-Hoon (R&D center of Pharmaceuticals) ;
- Park, Hyun-Jung (CJ Corporation) ;
- Noh, Ji-Young (CJ Corporation) ;
- Ryu, Hyung-Chul (CJ Corporation) ;
- Park, Sang-Wook (CJ Corporation) ;
- Ko, Dong-Hyun (CJ Corporation) ;
- Chae, Myeong-Yun (CJ Corporation) ;
- Cho, Il-Hwan (CJ Corporation)
- Published : 2003.10.01
Abstract
The typical approach of virtual screening is to prepare a 3D database and dock each member to the receptor, and carry out a post-analysis to make a final selection of compounds to be tested. The biological test of these compounds leads to 'hit'. The size of the 3D database is rate-determining factor because the docking process is still time-consuming method. The number of compounds for biological testing is cost-determining factor because the materials used in the test are cost-consuming. The use of the representative subsets derived from the entire database help reduce runtime of docking procedure. (omitted)
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