BACKGROUND Many techniques to design chemical libraries for screening have been put forward over time. General use libraries are still important when screening against novel targets, and their design has relied on the use of molecular descriptors. In contrast, chemotype or scaffold analysis has been used less often. OBJECTIVE We describe a simple method to assess chemical diversity based on counts of the chemotypes that offers an alternative to model chemical diversity. We describe a simple method to assess chemical diversity based on counts of the chemotypes that offers an alternative to model chemical diversity based on computed molecular properties. We show how chemotype counts can be used to evaluate the diversity of a library and compare diversity selection algorithms. We demonstrate an efficient compound selection algorithm based on chemotype analysis. METHODS We use automated chemotype perception algorithms and compare them to traditional techniques for diversity analysis to check their effectiveness in designing diverse libraries for screening. RESULTS The best type of molecular fingerprints for diversity selection in our analysis are extended circular fingerprints, but they can be outperformed by the use of a chemotype diversity algorithm, which can be more intuitive than traditional techniques based on molecular descriptors. Chemotype- -based algorithms retrieve a larger share of the chemotypes contained in a library when picking a subset of the chemicals in a collection. CONCLUSIONS Chemotype analysis offers an alternative for the generation of a general-purpose screening library as it maximizes the number of chemotypes present in a subset with the smallest number of compounds. The applications of methods based on chemotype analysis that does not resort to the use of molecular descriptors are a very promising but seldom explored area of chemoinformatics.

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使用化学型进行分子多样性评估。

背景技术随着时间的推移，已经提出了许多设计用于筛选的化学文库的技术。在筛选新目标时，通用库仍然很重要，并且它们的设计依赖于分子描述符的使用。相比之下，化学型或支架分析的使用频率较低。目标 我们描述了一种基于化学型计数评估化学多样性的简单方法，该方法提供了模拟化学多样性的替代方法。我们描述了一种基于化学型计数来评估化学多样性的简单方法，该方法提供了一种基于计算的分子特性来模拟化学多样性的替代方法。我们展示了如何使用化学型计数来评估文库的多样性并比较多样性选择算法。我们展示了一种基于化学型分析的有效化合物选择算法。方法 我们使用自动化学型感知算法，并将它们与传统的多样性分析技术进行比较，以检查它们在设计用于筛选的不同文库中的有效性。结果在我们的分析中，用于多样性选择的最佳分子指纹类型是扩展的圆形指纹，但使用化学型多样性算法可以胜过它们，该算法比基于分子描述符的传统技术更直观。在选择集合中的化学物质子集时，基于化学型的算法检索库中包含的更大份额的化学型。结论 化学型分析为通用筛选库的生成提供了一种替代方法，因为它使具有最少化合物数量的子集中存在的化学型数量最大化。基于化学型分析的方法的应用不依赖于分子描述符的使用是一个非常有前途但很少探索的化学信息学领域。