The hit validation stage of a fragment-based drug discovery campaign involves probing the SAR around one or more fragment hits. This often requires a search for similar compounds in a corporate collection or from commercial suppliers. The Fragment Network is a graph database that allows a user to efficiently search chemical space around a compound of interest. The result set is chemically intuitive, naturally grouped by substitution pattern and meaningfully sorted according to the number of observations of each transformation in medicinal chemistry databases. This paper describes the algorithms used to construct and search the Fragment Network and provides examples of how it may be used in a drug discovery context.

中文翻译：

---

片段网络：使用图形数据库构建的化学推荐引擎

基于片段的药物发现活动的命中验证阶段涉及在一个或多个片段命中附近探测SAR。这通常需要在公司集合中或从商业供应商中搜索相似的化合物。碎片网络是一个图形数据库，它使用户可以有效地搜索目标化合物周围的化学空间。结果集在化学上是直观的，可以自然地按照替换模式进行分组，并根据药物化学数据库中每个转化的观察次数进行有意义的排序。本文介绍了用于构建和搜索片段网络的算法，并提供了如何在药物发现环境中使用它的示例。