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Comparative analyses of compound sets usually use computed
properties (19, 22, 23) or historical assay results (24, 25). Significant
progress has been made quantifying and visualizing properties
of compound sets (26), including methods that relate
structure to intuitive notions of shape (27¨C29), and similarity
fusion methods (30¨C33) that describe relationships between sets.
Moreover, chemical similarity and diversity analyses continue to
progress (34¨C37), including studies using Shannon entropy (38) as
a measure of structure information among compounds (39¨C41),
addressing reagent selection (42), database similarity searches
(43), and scaffold diversity (44). Entropy-based methods have
also been used on assay data to distinguish single-target compounds
from those with multitarget effects (45), and to quantify
relationships between targets based on Ki profiles among sets of
common inhibitors (46).

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sltmac(½ð±Ò+2): 3Q 2011-06-29 18:18:16
sltmac(½ð±Ò+15, ·­ÒëEPI+1): ллӦÖú£¬»¶Ó­³£À´~ 2011-07-02 10:05:09
Comparative analyses of compound sets usually use computed properties (19, 22, 23) or historical assay results (24, 25). »¯ºÏÎOºÏµÄ¶Ô±È·ÖÎöͨ³£ÀûÓüÆËãµÄÌØÐÔ»òÒÔÍù²â¶¨µÄ½á¹û¡£Significant progress has been made quantifying and visualizing properties of compound sets (26), including methods that relate structure to intuitive notions of shape (27¨C29), and similarity fusion methods (30¨C33) that describe relationships between sets.»¯ºÏÎOºÏÌØÐԵ͍Á¿»¯ºÍͼÏñ»¯·½ÃæÒѾ­È¡µÃÏÔÖø½øÕ¹£¬°üÀ¨°Ñ½á¹¹ÓëÐÎ×´µÄÖ±¾õ¸ÅÄîÁªÏµÆðÀ´µÄ·½·¨£¬ÒÔ¼°ÃèÊö¼¯ºÏ¼ä¹ØÏµµÄÏàËÆÐÔÈںϷ½·¨¡£
Moreover, chemical similarity and diversity analyses continue to progress (34¨C37), including studies using Shannon entropy (38) as a measure of structure information among compounds (39¨C41), addressing reagent selection (42), database similarity searches (43), and scaffold diversity (44). ´ËÍ⣬»¯ºÏÎïµÄÏàËÆÐԺͲîÒì·ÖÎö³ÖÐøÈ¡µÃ½øÕ¹£¬°üÀ¨Ê¹ÓÃÏãÅ©ìØ¶ÈÁ¿»¯ºÏÎïÖеĽṹÐÅÏ¢ÒÔ¼°ÔÚÊÔ¼ÁÑ¡Ôñ¡¢Êý¾Ý¿âÏàËÆÐÔËÑË÷ºÍÖ§¼Ü¶àÑùÐÔ·½ÃæµÄ¹¤×÷¡£Entropy-based methods have also been used on assay data to distinguish single-target compounds from those with multitarget effects (45), and to quantify relationships between targets based on Ki profiles among sets of common inhibitors (46).»ùÓÚìØµÄ·½·¨Ò²±»ÓÃÓÚÇø·Öµ¥°Ð±êºÍ¶à°Ð±ê»¯ºÏÎïÒÔ¼°È·¶¨³£¼ûÒÖÖÆ¼ÁµÄ¼¯ºÏÖлùÓÚkiÇúÏߵİбê¼ä¶¨Á¿¹ØÏµµÄ·ÖÎöÊý¾Ý¡£
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