动态组合图书馆大小对分子识别诱导放大功率的检测能力的影响
R Frederick Ludlow1, Sijbren Otto
1Centre for Systems Chemistry, Stratingh Institute, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
Journal of the American Chemical Society
|April 16, 2010
概括
更大的动态组合函数库 (DCL) 更有可能产生更好的绑定器. 模拟结果显示,增加图书馆大小增加了检测强键和它们的亲和力的可能性,这表明更大的DCL是有利的.
科学领域:
- 化学合成和分子识别.
- 计算化学和药物发现
背景情况:
- 动态组合化学 (DCC) 已经研究了十多年.
- 图书馆大小对识别强有力的结合剂的影响尚不清楚.
研究的目的:
- 研究动态组合图书馆 (DCL) 尺寸与强结合因子的识别之间的关系.
- 为了确定较大的库是否会增加检测放大和最强的结合化合物的概率.
主要方法:
- 模拟的DCL范围从65到4828个化合物.
- 多样化的构建块和模板度.
- 分析了图书馆大小对放大检测,最佳绑定器的识别和绑定亲和力的影响.
主要成果:
- 较大的DCL增加了检测任何放大的概率.
- 检测最强的结合成员的可能性随着图书馆的大小而增加.
- 最好识别的结合因子的结合亲和力在较大的图书馆大小下比统计预期的更快地增加.
结论:
- 较大的DCL更有可能产生优质结合剂.
- 建议使用比目前报告的DCL大得多的DCL来进行增强的绑定器发现.
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