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improvements in the formulation of quantitative structure-activity relationships (qsar) in the case of missing fragments

机译:丢失片段时定量构效关系(qsar)公式的改进

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.
机译:一种用于通过基于片段的模型来估计与域的距离的方法,该方法包括识别结构中的片段[r 1至r n]的步骤。将这个或每个片段与模型中的一个或多个片段进行比较。如果该片段或每个片段与模型中的片段基本匹配,则确定该片段或每个片段的活动与模型中匹配片段的活动之间的第一误差度量。如果该片段或每个片段与模型中的片段基本上不匹配,则确定模型中的哪个片段与该片段或每个片段最相似,并根据片段和最相似的片段之间的相似性确定第二个误差度量。然后执行组合第一误差量度和第二误差量度以在结构的活动和模型中组合的片段的活动之间产生分离度的步骤。即使存在片段丢失的问题,该方法也可以计算预测,并且可以为预测确定不确定性级别(错误)。

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