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    Method and system for planning, performing, and assessing high-throughput screening of multicomponent chemical compositions and solid forms of compounds
    3.
    发明申请
    Method and system for planning, performing, and assessing high-throughput screening of multicomponent chemical compositions and solid forms of compounds 审中-公开
    用于规划，执行和评估多组分化学成分和固体形式化合物的高通量筛选的方法和系统

    公开(公告)号：US20050118637A9

    公开(公告)日：2005-06-02

    申请号：US10103983

    申请日：2002-03-22

    申请人： Douglas Levinson ,  Donovan Chin

    发明人： Douglas Levinson ,  Donovan Chin

    IPC分类号： G01N33/48 ,  G01N33/50 ,  G01N33/53 ,  G01N33/543 ,  G06F19/00

    CPC分类号： C40B30/02 ,  C40B50/02 ,  G06F19/707 ,  G06F19/709

    摘要： The present application is directed to the use of computerized data processing to plan, perform, and assess the results of high-throughput screening of multicomponent chemical compositions and solid forms of compounds. Systems utilized include databases of molecular descriptors and related compounds and their properties as determined empirically and through simulation, along with multidimensional visualization tools. Methods include methods for determining chemical compositions by performing steps including selecting a plurality of combinations of values of experimental parameters that can be varied by an automated experiment apparatus, determining a set of experimental results, and determining a second plurality of combinations of values based on the set of experimental results. Additional methods include selecting values of parameters that produce a composition, the values being relatively far from areas of rapid change or boundaries between solid forms.

    摘要翻译： 本申请涉及使用计算机化数据处理来计划，执行和评估多组分化学组合物和固体形式的化合物的高通量筛选的结果。 所使用的系统包括分子描述符和相关化合物的数据库，以及根据经验和通过模拟确定的性质，以及多维可视化工具。 方法包括通过执行步骤来确定化学组成的方法，包括选择可由自动化实验装置改变的实验参数值的多个组合，确定一组实验结果，以及基于 一套实验结果。 附加方法包括选择产生组合的参数值，该值相对远离快速变化的区域或固体形式之间的边界。