Analysis of structure-activity data from a large corpus of medicinal chemistry literature identified a set of ring replacements that have a significant chance of improved biological activity. A database of these replacements for 245 common heterocyclic rings is provided. Based on the analysis of the whole data set, 80 diverse substituted rings are suggested for use in an early stage of hit optimization and in the design of focused libraries with the goal to explore structure-activity relationships and quickly improve the biological activity of the explored series. An easy to use Ring Replacement Recommender web tool, allowing medicinal chemists to interactively explore the recommended ring substitutions, is available at https://bit.ly/ringreplacement.

对来自大量药物化学文献的结构活性数据的分析确定了一组环替代物，这些替代物有很大的提高生物活性的机会。提供了 245 个常见杂环的这些替代物的数据库。基于对整个数据集的分析，建议将 80 个不同的取代环用于命中优化的早期阶段和重点文库的设计，以探索构效关系并快速提高所探索的生物活性。系列。https://bit.ly/ringreplacement 提供了一个易于使用的 Ring Replacement Recommender 网络工具，允许药物化学家以交互方式探索推荐的环替换。