Proceedings of the Korean Society for Bioinformatics Conference (한국생물정보학회:학술대회논문집)
- 2004.11a
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- Pages.181-190
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- 2004
Developing Virtual Screening Program for Lead Identification
선도화합물 탐색을 위한 고효율가상탐색 프로그램 개발
- Nam, Ky-Youb (Drug Discovery Division, Research Institute of Bioinformatics and Modelcular Design) ;
- Cho, Yong-Kee (Drug Discovery Division, Research Institute of Bioinformatics and Modelcular Design) ;
- Lee, Chang-Joon (Department of BioTechnology, Yonsei University) ;
- Shin, Jae-Hong (Drug Discovery Division, Research Institute of Bioinformatics and Modelcular Design) ;
- Choi, Jung-Won (Supercomputing Center, Korea Institute of Science and Technology Information) ;
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Gil, Joon-Min
(Supercomputing Center, Korea Institute of Science and Technology Information) ;
- Park, Hark-Soo (Supercomputing Center, Korea Institute of Science and Technology Information) ;
- Hwang, Il-Sun (Supercomputing Center, Korea Institute of Science and Technology Information) ;
- No, Kyoung-Tai (Department of BioTechnology, Yonsei University)
- Published : 2004.11.04
Abstract
The docking and in silico ligand screening procedures can select small sets of lead -like candidates from large libraries of either commercially or synthetically available compounds; however, the vast number of such molecules make the potential size of this task enormous. To accelerate the discovery of drugs to inhibit several targets, we have exploited massively distributed computing to screen compound libraries virtually. The Korea@HOME project was launched in Feb. 2002, and one year later, more than 1200 PC's have been recruited. This has created a 31 -gigaflop machine that has already provided more than 1400 hours of CPU time. It has all owed databases of millions of compounds to be screened against protein targets in a matter of days. Now, the virtual screening software suitable for distributed environments is developed by BMD. It has been evaluated in terms of the accuracy of the scoring function and the search algorithm for the correct binding mode.
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