The application and use of chemical space mapping to interpret crystallization screening results.
The application and use of chemical space mapping to interpret crystallization screening results.
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DOI：
10.1107/s0907444908032411
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发表时间：
2008-12
期刊：
影响因子：
--
通讯作者：
Luft JR
中科院分区：
文献类型：
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作者：
Snell EH;Nagel RM;Wojtaszcyk A;O'Neill H;Wolfley JL;Luft JR
在化学空间中绘制结晶结果有助于将结晶条件之间看似遥远的关系联系起来，指出可能的优化策略，并揭示结晶空间中有希望的未采样区域。大分子结晶筛选是一个经验过程。它通常首先用一些化学成分不同的鸡尾酒进行实验，这些鸡尾酒旨在对已知能促进结晶的化学空间进行取样。在看到潜在晶体的地方，就会设置一个精致的屏幕，围绕该条件进行优化。通过使用化学空间的不完全阶乘抽样来配制鸡尾酒，并以图形方式呈现结果，可以很容易地识别与结晶相关的趋势，对相图进行粗略采样，并帮助指导优化过程。在本文中，化学空间映射应用于单个大分子和不同的大分子，以说明视觉信息如何比文本呈现的相同信息更容易理解和吸收。
Mapping crystallization results in chemical space helps to correlate seemingly distant relationships between crystallization conditions, points to possible optimization strategies and reveals promising unsampled areas of crystallization space. Macromolecular crystallization screening is an empirical process. It often begins by setting up experiments with a number of chemically diverse cocktails designed to sample chemical space known to promote crystallization. Where a potential crystal is seen a refined screen is set up, optimizing around that condition. By using an incomplete factorial sampling of chemical space to formulate the cocktails and presenting the results graphically, it is possible to readily identify trends relevant to crystallization, coarsely sample the phase diagram and help guide the optimization process. In this paper, chemical space mapping is applied to both single macromolecules and to a diverse set of macromolecules in order to illustrate how visual information is more readily understood and assimilated than the same information presented textually.