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首页> 外文期刊>Acta crystallographica. Section D, Structural biology >Vagabond: bond-based parametrization reduces overfitting for refinement of proteins
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Vagabond: bond-based parametrization reduces overfitting for refinement of proteins

机译：流浪汉:债券型参数化可以减少过度拟合蛋白质的提纯

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摘要

Structural biology methods have delivered over 150 000 high-resolution structures of macromolecules, which have fundamentally altered our understanding of biology and our approach to developing new medicines. However, the description of molecular flexibility is instrinsically flawed and in almost all cases, regardless of the experimental method used for structure determination, there remains a strong overfitting bias during molecular model building and refinement. In the worst case this can lead to wholly incorrect structures and thus incorrect biological interpretations. Here, by reparametrizing the description of these complex structures in terms of bonds rather than atomic positions, and by modelling flexibility using a deterministic ensemble of structures, it is demonstrated that structures can be described using fewer parameters than in conventional refinement. The current implementation, applied to X-ray diffraction data, significantly reduces the extent of overfitting, allowing the experimental data to reveal more biological information in electron-density maps.
机译：结构生物学方法在150年交付000高分辨率结构的大分子,已经从根本上改变了我们对生物学和我们的方法的理解开发新药物。分子的灵活性是描述instrinsically缺陷,在几乎所有情况下,不管使用的实验方法结构确定,仍然是一个强大的过度拟合偏差在分子模型建立和细化。完全不正确的结构,因此不正确的生物学解释。reparametrizing这些复杂的描述结构的债券,而不是原子位置,造型灵活使用确定性的结构,它是表明结构可以被描述使用更少的参数比传统细化。x射线衍射数据,大大减少了过度拟合的程度,允许实验数据显示更多的生物电子密度图的信息。

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