#4 · Tools & infrastructure
Reproducible tools for assessing and streamlining omics data analysis workflows
The dominant thread is interface-layer tooling that packages established methods into reproducible, largely code-free workflows with built-in assessment. DIA-NN EasyFilter is the clearest proteomics case: a KNIME workflow that filters, visualizes, and assesses DIA-NN output stored in PARQUET files. OmicsMLMentor applies a similar guided approach to machine learning on omics data, offering 15 models with missingness handling, normalization tests, and model ranking. DoTools wraps scVI, CellTypist, and CellBender into Seurat, SCE, and Scanpy scRNA-seq workflows across R and Python. NeuroStream pairs visualization with ComBat harmonization of multicohort brain MRI features, including site-effect assessment. SMEW, MatriSpace, and CountESS extend the pattern to spatial metabolomics, spatial ECM expression, and deep mutational scanning. What is new here is the emphasis on diagnostics and harmonization steps delivered as user-facing software rather than as stand-alone methods.
Published papers
Genomic surveillance meets clinical practice: rule-based individualized treatment prediction for gonorrhoea using SensiTyper.
SensiTyper predicts gonococcal antimicrobial susceptibility from WGS and guides individualized treatment; tested on 13,701 genomes.
Preprints
Topological Complementarity Predicts Synergistic Drug Pairs in Branched Metabolic Networks.
Kinetic model of E. coli folate pathway ranks DHPS/DHFR as synergistic dual-target pair, validated with sulfamethoxazole/trimethoprim.
Interpreting Graph Neural Networks for Antibacterial Drug Repurposing against Acinetobacter baumannii
Graph neural network ensemble for A. baumannii antibacterial prediction, using atom features only; explainability highlights piperazine and prospective Drug…
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