gSELECT:一个新的预分析机器学习库,可以在单细胞数据中进行早期假设检验和预测基因选择。

IF 4.1 2区 生物学 Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY
Computational and structural biotechnology journal Pub Date : 2025-08-05 eCollection Date: 2025-01-01 DOI:10.1016/j.csbj.2025.07.047
Deniz Caliskan, Aylin Caliskan, Thomas Dandekar, Tim Breitenbach
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引用次数: 0

摘要

在许多转录组学分析中,识别生物学上有意义的基因集并评估其基于基因表达的分离条件的能力是重要的一步。虽然大多数工作流支持数据驱动的特征选择,但很少允许在分类上下文中直接评估预定义的基因集。这限制了在下游分析之前评估文献衍生小组或生物学动机假设的能力。为此,我们开发了gSELECT,这是一个Python库,用于评估自动排序和用户定义的基因集的分类性能。它可以操作。csv或。H5ad表达矩阵与组标签,可以很容易地集成到现有的分析管道。基因选择可以基于互信息排序、随机抽样或自定义输入。这支持假设驱动的测试,没有数据衍生的选择偏差,并允许对已知或候选标记进行直接评估。分类是使用多层感知器和蒙特卡罗交叉验证来执行的,无论是在完整的数据集上还是在用户定义的训练/测试分割上。穷举和贪婪策略可用于探索基因之间的组合效应,以识别具有高预测能力的最小基因组合。gSELECT旨在作为预分析工具来评估数据集的可分离性,并在进行资源密集型下游分析之前支持候选基因的早期评估。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
gSELECT: A novel pre-analysis machine-learning library enabling early hypothesis testing and predictive gene selection in single-cell data.

Identifying biologically meaningful gene sets and evaluating their ability to separate conditions based on gene expression is an important step in many transcriptomic analyses. While most workflows support data-driven feature selection, few allow direct evaluation of predefined gene sets in a classification context. This limits the ability to assess literature-derived panels or biologically motivated hypotheses prior to downstream analysis. For this, we developed gSELECT, a Python library for evaluating the classification performance of both automatically ranked and user-defined gene sets. It operates on .csv or .h5ad expression matrices with group labels and can be easily integrated into existing analysis pipelines. Gene selection can be based on mutual information ranking, random sampling, or custom input. This supports hypothesis-driven testing without data-derived selection bias and allows direct evaluation of known or candidate markers. Classification is performed using multilayer perceptrons with Monte Carlo cross-validation, either on the full dataset or with a user-defined train/test split. Exhaustive and greedy strategies are available to explore combinatorial effects among genes to identify minimal gene combinations with high predictive power. gSELECT is intended as a pre-analysis tool to evaluate dataset separability and to support early assessment of candidate genes before committing to resource-intensive downstream analyses.

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来源期刊
Computational and structural biotechnology journal
Computational and structural biotechnology journal Biochemistry, Genetics and Molecular Biology-Biophysics
CiteScore
9.30
自引率
3.30%
发文量
540
审稿时长
6 weeks
期刊介绍: Computational and Structural Biotechnology Journal (CSBJ) is an online gold open access journal publishing research articles and reviews after full peer review. All articles are published, without barriers to access, immediately upon acceptance. The journal places a strong emphasis on functional and mechanistic understanding of how molecular components in a biological process work together through the application of computational methods. Structural data may provide such insights, but they are not a pre-requisite for publication in the journal. Specific areas of interest include, but are not limited to: Structure and function of proteins, nucleic acids and other macromolecules Structure and function of multi-component complexes Protein folding, processing and degradation Enzymology Computational and structural studies of plant systems Microbial Informatics Genomics Proteomics Metabolomics Algorithms and Hypothesis in Bioinformatics Mathematical and Theoretical Biology Computational Chemistry and Drug Discovery Microscopy and Molecular Imaging Nanotechnology Systems and Synthetic Biology
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