距离轮廓(DiP):一种平动和旋转不变的三维结构描述符,捕捉分子的空间性质

K. Baumann
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引用次数: 16

摘要

提出了一种基于三维原子对分布的平动和旋转不变结构描述子。新的距离剖面(DiP)描述符应用于之前使用各种3D-QSAR技术研究过的两个数据集。对于这两个数据集,DiP比其他描述符更有利,并且在这两种情况下都能获得更好的模型。由于DiP与变量选择结合使用以实现可解释性,因此特别强调验证派生模型。通过限制允许选择的最大变量数,并使用留50%的交叉验证而不是留一个交叉验证作为变量选择的目标函数,避免了模型的过拟合。此外,衍生模型通过排列测试进行验证,其中每次响应数据被打乱时重复整个变量选择过程。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Distance Profiles (DiP): A translationally and rotationally invariant 3D structure descriptor capturing steric properties of molecules
A novel translationally and rotationally invariant structure descriptor based on the distribution of 3D-atom pairs is described. The new Distance Profiles (DiP) descriptor was applied to two data sets which were previously studied with various 3D-QSAR techniques. DiP compares favorably to the other descriptors for these two data sets and obtains better models in both cases. Since DiP is used in combination with variable selection to achieve interpretability, special emphasize was put on validating the derived models. Avoiding overfitted models was accomplished by constraining the maximum number of variables allowed to select, and by using leave-50%-out cross-validation instead of leave-one-out cross-validation as objective function in variable selection. Furthermore, the derived models were validated with a permutation test where the entire variable selection procedure is repeated each time the response data are scrambled.
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