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Application of a New Scaffold Concept for Computational Target Deconvolution of Chemical Cancer Cell Line Screens

机译：新支架概念在化学癌细胞系筛选计算靶点反卷积中的应用

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Target deconvolution of phenotypic assays is a hot topic in chemical biology and drug discovery. The ultimate goal is the identification of targets for compounds that produce interesting phenotypic readouts. A variety of experimental and computational strategies have been devised to aid this process. A widely applied computational approach infers putative targets of new active molecules on the basis of their chemical similarity to compounds with activity against known targets. Herein, we introduce a molecular scaffold-based variant for similarity-based target deconvolution from chemical cancer cell line screens that were used as a model system for phenotypic assays. A new scaffold type was used for substructure-based similarity assessment, termed analog series-based (ASB) scaffold. Compared with conventional scaffolds and compound-based similarity calculations, target assignment centered on ASB scaffolds resulting from screening hits and bioactive reference compounds restricted the number of target hypotheses in a meaningful way and lead to a significant enrichment of known cancer targets among candidates.
机译：表型分析的目标去卷积是化学生物学和药物发现中的热门话题。最终目的是鉴定产生有趣表型读数的化合物的靶标。已经设计出各种实验和计算策略来辅助该过程。一种广泛应用的计算方法是根据新活性分子与对已知靶具有活性的化合物的化学相似性推断推测的靶。在这里，我们介绍了基于分子支架的变体，用于从化学癌细胞系筛选中基于相似性的目标去卷积，该细胞被用作表型分析的模型系统。一种新的脚手架类型用于基于子结构的相似性评估，称为基于模拟序列的（ASB）脚手架。与常规支架和基于化合物的相似性计算相比，以筛选命中和生物活性参考化合物为基础的ASB支架为中心的靶标分配以有意义的方式限制了靶标假设的数量，并导致候选物中已知癌症靶标的大量富集。

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