A scalable, data analytics workflow for image-based morphological profiles

IF 3.7 2区 化学 Q2 AUTOMATION & CONTROL SYSTEMS Chemometrics and Intelligent Laboratory Systems Pub Date : 2024-09-16 DOI:10.1016/j.chemolab.2024.105232
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Abstract

Cell Painting is an established community-based microscopy-assay platform that provides high-throughput, high-content data for biological readouts. In November 2022, the JUMP-Cell Painting Consortium released the largest publicly available Cell Painting dataset with CellProfiler features, comprising more than 2 billion cell images. This dataset is designed for predicting the activity and toxicity of 115k drug compounds, with the aim to make cell images as computable as genomes and transcriptomes. In this context, our paper introduces a scalable and computationally efficient data analytics workflow created to meet the needs of researchers. This data-driven workflow facilitates the comparison of drug treatment effects through significant and biologically relevant insights. The workflow consists of two parts: first, the Equivalence score (Eq. score), a straightforward yet sophisticated metric highlighting relevant deviations from negative controls based on cell image morphology; second, the scalability of the workflow, by utilizing the Eq. scores on a large scale to predict and classify the subtle morphological changes in cell image profiles. By doing so, we show classification improvements compared to using the raw CellProfiler features on the CPJUMP1-pilot dataset on three types of perturbations.

We hope that our workflow’s contributions will enhance drug screening efficiency and streamline the drug development process. As this process is resource-intensive, every incremental improvement is valuable. Through our collective efforts in advancing the understanding of high-throughput image-based data, we aim to reduce both the time and cost of developing new, life-saving treatments.

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基于图像形态剖面的可扩展数据分析工作流程
细胞绘制是一个成熟的基于社区的显微分析平台,可为生物读数提供高通量、高含量的数据。2022 年 11 月,JUMP-细胞绘制联盟发布了最大的公开可用细胞绘制数据集,该数据集具有 CellProfiler 功能,包含 20 多亿张细胞图像。该数据集旨在预测115K药物化合物的活性和毒性,目的是使细胞图像像基因组和转录组一样可计算。在此背景下,我们的论文介绍了一种可扩展、计算效率高的数据分析工作流程,以满足研究人员的需求。这种数据驱动的工作流程有助于通过重要的生物相关见解来比较药物治疗效果。该工作流由两部分组成:第一,等效分(Eq. score),这是一个简单而复杂的度量指标,根据细胞图像形态突出显示与阴性对照的相关偏差;第二,工作流的可扩展性,通过大规模利用等效分来预测和分类细胞图像轮廓中的微妙形态变化。我们希望我们的工作流程能提高药物筛选效率,简化药物开发流程。由于这一过程是资源密集型的,因此每一个渐进的改进都是有价值的。通过我们对高通量图像数据理解的共同努力,我们的目标是减少开发拯救生命的新疗法的时间和成本。
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来源期刊
CiteScore
7.50
自引率
7.70%
发文量
169
审稿时长
3.4 months
期刊介绍: Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines. Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data. The journal deals with the following topics: 1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.) 2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered. 3) Development of new software that provides novel tools or truly advances the use of chemometrical methods. 4) Well characterized data sets to test performance for the new methods and software. The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.
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