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ÇѱÛÁ¦¸ñ(Korean Title) |
±×¸®µå¿¡¼ ¼ºñ½º ±â¹Ý °¡»ó Ž»ö ½Ã½ºÅÛ ¼³°è ¹× ±¸Çö |
¿µ¹®Á¦¸ñ(English Title) |
Design and Implementation of Service based Virtual Screening System in Grids |
ÀúÀÚ(Author) |
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HwaMin Lee
SungHo Chin
JongHyuk Lee
DaeWon Lee
Seongbin Park
HeonChang Yu
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¿ø¹®¼ö·Ïó(Citation) |
VOL 35 NO. 06 PP. 0237 ~ 0247 (2008. 06) |
Çѱ۳»¿ë (Korean Abstract) |
°¡»ó Ž»öÀº ´ë±Ô¸ðÀÇ ÈÇкÐÀÚ µ¥ÀÌŸº£À̽ºÀÇ ÈÇкÐÀÚ µ¥ÀÌŸµéÀ» ºÐÀÚ ´ÙÅ·°ú °°Àº ÄÄÇ»Æà ±â¼úÀ» ÀÌ¿ëÇÏ¿© ÇÑÁ¤µÈ ¼Ò±Ô¸ðÀÇ ÈÇкÐÀÚ¸¸À» ½ºÅ©¸®´×ÇÏ´Â °úÁ¤À¸·Î, ´ë±Ô¸ð ÄÄÇ»Æà ÆÄ¿ö¿Í µ¥ÀÌŸ ÀúÀå ¿ë·®À» ¿ä±¸ÇÏ´Â ´ëÇ¥ÀûÀÎ ´ë±Ô¸ðÀÇ °úÇÐ ¾îÇø®ÄÉÀ̼ÇÀÌ´Ù. AutoDock, FlexX, Glide, DOCK, LigandFit, ViSION µî°ú °°Àº ±âÁ¸ÀÇ ºÐÀÚ ´ÙÅ· ¼ÒÇÁÆ®¿þ¾î³ª ¾îÇø®ÄÉÀ̼ǵéÀº ½´ÆÛ ÄÄÇ»ÅÍ, ´ÜÀÏ Å¬·¯½ºÅÍ, ¶Ç´Â ´ÜÀÏ ¿öÅ©½ºÅ×ÀÌ¼Ç µîÀ» ÀÌ¿ëÇÏ¿© ÀÛ¾÷À» ¼öÇàÇϵµ·Ï °³¹ßµÇ¾ú´Ù. ÇÏÁö¸¸ ½´ÆÛÄÄÇ»Å͸¦ ÀÌ¿ëÇÑ °¡»ó Ž»öÀº ³Ê¹« ¸¹Àº ºñ¿ëÀÌ µç´Ù´Â ¹®Á¦Á¡ÀÌ ÀÖ°í, ´ÜÀÏ Å¬·¯½ºÅͳª ¿öÅ©½ºÅ×À̼ÇÀ» ÀÌ¿ëÇÑ °¡»ó Ž»öÀº ¿À·£ ¼öÇà ½Ã°£ÀÌ ¿ä±¸µÇ´Â ¹®Á¦Á¡À» °¡Áö°í ÀÖ´Ù. ÀÌ¿¡ º» ³í¹®¿¡¼´Â ´ë±Ô¸ðÀÇ µ¥ÀÌŸ Áý¾àÀûÀÎ ¿¬»êÀ» Áö¿øÇÏ´Â ±×¸®µå ÄÄÇ»Æà ±â¼úÀ» ÀÌ¿ëÇÏ´Â ¼ºñ½º ±â¹Ý °¡»ó Ž»ö ½Ã½ºÅÛÀ» Á¦¾ÈÇÑ´Ù. À̸¦ À§ÇØ º» ³í¹®¿¡¼´Â °¡»ó Ž»öÀ» À§ÇÑ 3Â÷¿ø ÈÇÐ µ¥ÀÌŸº£À̽º¸¦ ±¸ÃàÇÏ¿´´Ù. ±×¸®°í È¿À²ÀûÀÎ ºÐÀÚ ´ÙÅ· ¼ºñ½º¸¦ Á¦°øÇϱâ À§ÇØ ÀÚ¿ø ºê·ÎÄ¿¿Í µ¥ÀÌŸ ºê·ÎÄ¿¸¦ ¼³°èÇÏ°í °¡»ó Ž»öÀ» À§ÇÑ ´Ù¾çÇÑ ¼ºñ½ºµéÀ» Á¦¾ÈÇÏ¿´´Ù. º» ³í¹®¿¡¼´Â DOCK 5.0°ú Globus 3.2¸¦ ÀÌ¿ëÇÏ¿© ¼ºñ½º ±â¹Ý °¡»ó Ž»ö ½Ã½ºÅÛÀ» ±¸ÇöÇÏ°í ¼º´É Æò°¡¸¦ ½Ç½ÃÇÏ¿´´Ù. º» ³í¹®¿¡¼ ±¸ÇöÇÑ ¼ºñ½º ±â¹Ý °¡»ó Ž»ö ½Ã½ºÅÛÀº ½Å¾à °³¹ßÀ̳ª ½Å¼ÒÀç °³¹ß °úÁ¤¿¡¼ ¿¬±¸ °³¹ß ±â°£À» ´ÜÃàÇÏ°í °³¹ß ºñ¿ëÀ» Àý°¨ÇÒ ¼ö ÀÖ´Ù. |
¿µ¹®³»¿ë (English Abstract) |
A virtual screening is the process of reducing an unmanageable number of compounds to a limited number of compounds for the target of interest by means of computational techniques such as molecular docking. And it is one of a large-scale scientific application that requires large computing power and data storage capability. Previous applications or softwares for molecular docking such as AutoDock, FlexX, Glide, DOCK, LigandFit, ViSION were developed to be run on a supercomputer, a workstation, or a cluster-computer. However the virtual screening using a supercomputer has a problem that a supercomputer is very expensive and the virtual screening using a workstation or a cluster- computer requires a long execution time. Thus we propose a service-based virtual screening system using Grid computing technology which supports a large data intensive operation. We constructed 3-dimensional chemical molecular database for virtual screening. And we designed a resource broker and a data broker for supporting efficient molecular docking service and proposed various services for virtual screening. We implemented service based virtual screening system with DOCK 5.0 and Globus 3.2 toolkit. Our system can reduce a timeline and cost of drug or new material design. |
Å°¿öµå(Keyword) |
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Virtual screening
molecular docking
Grid computing
web service
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