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ÀÛ¼ºÀÏ : 11-04-05 18:16
[Software] [Tripos] New Substructure Filters for Removal of Pan Assay Interference Compounds from Screening Libraries and Exclusion in Bioassays
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±Û¾´ÀÌ :
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http://pubs.acs.org/doi/abs/10.1021/jm901137j?prevSearch=%2528pains%25¡¦ [6278] | https://tripos.webex.com/ec0605lc/eventcenter/recording/recordAction.d¡¦ [3375] |
Virtual screening ¹× HTS compound library ±¸Ãà¿¡ °ü·ÃÇÑ ³í¹®À» ÇÑ Æí ¼Ò°³ÇØ µå¸³´Ï´Ù.
New Substructure Filters for Removal of Pan Assay Interference Compounds from Screening Libraries and Exclusion in Bioassays, J. Med. Chem. 2010, 53, 2719–2740
(ÇØ´ç ³í¹®Àº ¸µÅ© #1À» ÅëÇØ ´Ù¿î ¹ÞÀ¸½Ç ¼ö ÀÖ½À´Ï´Ù.)
HTS (High Throughput Screening)À» ÇÏ´Ù º¸¸é ¹Ì½É½Àº compoundµéÀÌ hitÀ¸·Î ³ª¿À´Â °æ¿ì°¡ Á¾Á¾ ÀÖ½À´Ï´Ù. ƯÈ÷ ¾î¶² compoundµéÀº ÀϹÝÀûÀ¸·Î reactive compound¸¦ ã¾Æ³»´Â µ¥ »ç¿ëµÇ´Â filterµé·Î´Â °É·¯ÁöÁö ¾Ê±â ¶§¹®¿¡ ¿©·¯ ¹®Çå¿¡¼ ¹Ýº¹ÀûÀ¸·Î µîÀåÇϱ⵵ ÇÕ´Ï´Ù. ÀÌ ³í¹®¿¡¼´Â ÀÌ·± compoundµéÀ» °É·¯³¾ ¼ö ÀÖ´Â substructure filter¸¦ ¼Ò°³Çϰí ÀÖ½À´Ï´Ù. ÇØ´ç filter´Â ÀúÀÚµéÀÌ PAINS¡Ø¶ó°í Á¤ÀÇÇÑ substructure¸¦ °É·¯³»´Â ¿ªÇÒÀ» ÇÏ°Ô µË´Ï´Ù.
ÀúÀÚµéÀº ÀÌ filter¸¦ »ç¿ëÇÏ¿© ±º´õ´õ±â ¾øÀÌ ±ò²ûÇÑ 1Â÷ screening hit¸¸À» Æ÷ÇÔÇÑ 136,000°³ ±Ô¸ðÀÇ HTS compound library¸¦ ±¸ÃàÇÏ¿´½À´Ï´Ù. ÇØ´ç filter´Â SYBYL-X 1.2 ¹öÀü ÀÌÈÄ·Î SYBYL ÇÁ·Î±×·¥¿¡¼ »ç¿ë °¡´ÉÇÏ°Ô µÇ¾ú½À´Ï´Ù. SYBYL¿¡¼ ÇØ´ç filter¸¦ Àû¿ëÇÏ´Â ¹æ¹ýÀº ÷ºÎ ÆÄÀÏÀÇ Ç÷¡½Ã ¹«ºñ¸¦ ÂüÁ¶ÇÏ¿© ÁֽʽÿÀ.
¸µÅ© #2¸¦ µû¶ó°¡½Ã¸é Tripos°¡ ÁÖ°üÇÑ ÀúÀÚ¿ÍÀÇ À¥ ¼¼¹Ì³ª¸¦ º¸½Ç ¼ö ÀÖ½À´Ï´Ù.
¡Ø PAINS (Pan Assay Interference Compounds)?
ÀúÀÚµéÀº screening °á°ú hitÀ¸·Î ÀÚÁÖ ³ª¿ÀÁö¸¸ ½ÇÁúÀûÀ¸·Î´Â assay interference mechanism°ú ¿¬°üµÈ °ÍÀ¸·Î º¸ÀÌ´Â rhodanine, phenolic Mannich base, hydroxyphenylhydrazone, alkylidene barbiturate, alkylidene heterocycle, 1,2,3-aralkylpyrrole, activated benzofurazan, 2-amino-3-carbonylthiophene, catechol, quinineÀ» PAINS·Î Á¤ÀÇÇÏ¿´½À´Ï´Ù.
ÇØ´ç ³í¹® ¹× filter¿Í °ü·ÃÇÏ¿© ´õ ÇÊ¿äÇÑ ºÎºÐÀÌ ÀÖÀ¸½Ã¸é ¾Æ·¡ÀÇ ¸ÞÀÏÀ̳ª ÀüÈ·Î ¹®ÀÇ ÁֽʽÿÀ.
´ã´çÀÚ: Á¶Çظ²
Tel : 02-838-3113
E-mail : hlcho@tnjtech.co.kr
[ÀÌ °Ô½Ã¹°Àº Ƽ¾ØÁ¦ÀÌÅ×Å©´Ô¿¡ ÀÇÇØ 2011-04-06 10:16:34 ÀÚ·á½Ç¿¡¼ º¹»ç µÊ]
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