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首页> 外文期刊>Bioorganic and Medicinal Chemistry Letters >Classifying shape coverage in fragment libraries using a fingerprinting approach
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Classifying shape coverage in fragment libraries using a fingerprinting approach

机译：使用指纹方法对片段库中的形状覆盖率进行分类

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摘要

Fragment screening is one approach to hit identification for early stage drug discovery projects. Like any screening library, diversity is needed in fragment libraries. This includes coverage of shape and electrostatic space, as well as chemotype diversity. A new, easily interpretable shape-based fingerprint is described and its utility in probing fragment library content is demonstrated using a Rule of Three library from Maybridge. This method explicitly considers size as a component of shape. It allows interrogation of shape space on both a per conformer and a per molecule level, and includes a measure of flexibility. This allows for the identification of highly flexible compounds and their exclusion from the analysis.
机译：片段筛选是用于早期药物发现项目的命中鉴定的一种方法。像任何筛选库一样，片段库也需要多样性。这包括形状和静电空间的覆盖，以及化学型的多样性。描述了一种新的，易于解释的基于形状的指纹，并使用Maybridge的Rule of Three库展示了其在探测片段库内容中的效用。此方法明确将尺寸视为形状的组成部分。它允许在每个构象体和每个分子水平上询问形状空间，并包括一定程度的柔韧性。这样可以鉴定出高度灵活的化合物，并将其从分析中排除。

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