Kapoor Abhijeet, Kelleher Keith, Underhill Suzanne, Jain Sankalp, Harvey Brandon K, Henderson Mark J
Division of Preclinical Innovation, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD 20850.
Cellular Stress and Inflammation Section, Intramural Research Program, National Institute on Drug Abuse, NIH, Suite 200, 251 Bayview Blvd, Baltimore, MD, 21224.
bioRxiv. 2025 Jul 14:2025.07.11.664427. doi: 10.1101/2025.07.11.664427.
Phenotypic screening enables discovery of small molecules without requiring predefined targets, but mechanistic interpretation remains challenging due to polypharmacology and pathway complexity. We developed SCOPE (Screening Compound Ontology for Pathway Enrichment), a KNIME-based computational framework that resolves the molecular drivers of phenotypic activity by linking compound-level screening data to annotated targets and pathways. SCOPE integrates multi-source target annotations and performs statistical enrichment to identify shared mechanisms of action. Applied to a high-throughput screen for modulators of ER-stress induced secretion of endoplasmic reticulum (ER) resident proteins, a process known as exodosis, SCOPE identified calcium signaling as the most enriched KEGG pathway without prior biological context. Target enrichment revealed G protein-coupled receptors (GPCRs) involved in inositol 1,4,5-trisphosphate receptors (IP3Rs)-mediated signaling, with widespread antagonism among hit compounds implicating this pathway in the regulation of exodosis. Notably, SCOPE uncovered a novel role for the histamine receptor HRH1, which was validated by RNAi knockdown and pharmacological inhibition, implicating HRH1 as a potential therapeutic target in ER stress-related disorders. These results highlight SCOPE's potential to deconvolute phenotypic screens and uncover actionable mechanisms in complex cellular systems.
表型筛选能够发现小分子,而无需预先设定靶点,但由于多药理学和通路复杂性,其机制解释仍然具有挑战性。我们开发了SCOPE(用于通路富集的筛选化合物本体),这是一个基于KNIME的计算框架,通过将化合物水平的筛选数据与注释的靶点和通路相联系,来解析表型活性的分子驱动因素。SCOPE整合多源靶点注释并进行统计富集,以识别共同的作用机制。应用于内质网应激诱导内质网(ER)驻留蛋白分泌调节剂的高通量筛选(这一过程称为外排),SCOPE在没有先验生物学背景的情况下,将钙信号识别为最富集的KEGG通路。靶点富集揭示了参与肌醇1,4,5-三磷酸受体(IP3Rs)介导信号传导的G蛋白偶联受体(GPCRs),命中化合物之间广泛的拮抗作用表明该通路参与外排的调节。值得注意的是,SCOPE发现了组胺受体HRH1的新作用,这通过RNAi敲低和药理学抑制得到验证,表明HRH1是内质网应激相关疾病的潜在治疗靶点。这些结果突出了SCOPE在解析表型筛选和揭示复杂细胞系统中可操作机制方面的潜力。