Improvements in or relating to quantitative structure-activity relationships (QSAR) for the case of missing fragments
    2.
    发明公开
    Improvements in or relating to quantitative structure-activity relationships (QSAR) for the case of missing fragments 有权
    在缺失的片段的情况下改进的定量结构 - 活性关系的(QSAR),以制剂

    公开(公告)号:EP1708108A1

    公开(公告)日:2006-10-04

    申请号:EP06005156.2

    申请日:2006-03-14

    IPC分类号: G06F17/50

    CPC分类号: G06F19/704

    摘要: A method for estimation of the distance from a domain by means of a fragment based model, the method comprising the steps of identifying the fragments [r 1 to r n ] in a structure. Comparing the or each fragment with one or more fragments in the model. If the or each fragment substantially matches a fragment in a model determining a first error measure between the activity of the or each fragment and activity of the matching fragment in the model. If the or each fragment does not substantially match a fragment in the model determining which fragment in the model is the most similar to the or each fragment and determining a second error measure based on the similarity between the fragment and the most similar fragment. A step of combining the first error measure and the second error measure to generate a degree of separation between the activity of the structure and of the combined fragments in the model is then carried out. This method allows the calculation of a prediction even if there is the problem of missing fragments and allows a level of uncertainty (error) to be determined for the prediction.

    摘要翻译: 通过基于片段模型的装置,用于从一个域的距离的估计的方法,该方法包括在结构识别片段[R 1至R N]的步骤。 所述或每个片段与模型中的一个或多个片段进行比较。 如果或每个片段的该模型中的匹配片段的活性或每个片段和活性之间的第一误差测量基本上匹配的片段在确定性模型开采。 如果或每个片段基本上不匹配模型中的确定性采矿该片段在模型中是最相似的或每个片段和确定性挖掘基础上,片段和最相似的片段之间的相似性的第二误差衡量一个片段。 然后组合第一误差测量和所述第二误差测量以产生一定程度的结构,并在模型中的结合片段的活性之间的分离的步骤中进行。 此方法允许一预测的计算即使有缺失片段的麻烦和不确定性允许(误差)的电平是确定的开采预测。