sepsis-s100a8-multiomics

This deposit contains the processed datasets and key intermediate results supporting the study: "NF-KB/S100A8 axis and triptolide-related repositioning in sepsis". The study integrates multi-omics discovery, single-cell analysis, and experimental validation to identify S100A8 as a robust hub molecule in sepsis and evaluates the potential of triptolide derivatives (e.g., 16-hydroxytriptolide) in modulating the NF-KB/S100A8 axis. Contents of this deposit: Processed Expression Matrices: De-identified gene expression data for training and validation cohorts (GSE65682, GSE26440, etc.). Single-cell Objects: Processed Seurat objects for scRNA-seq analysis (GSE167363). Computational Results: Consensus features from ensemble machine learning (LASSO, XGBoost, etc.) and scTenifoldKnk virtual knockout results. Structural Modeling: Input files for molecular docking (AutoDock Vina) and molecular dynamics (MD) simulations (GROMACS). Code Availability: The full computational pipeline, including R scripts for multi-omics integration and Python scripts for machine learning, is hosted on GitHub to ensure reproducibility: GitHub Repository: https://github.com/changlongzhang/sepsis-s100a8-multiomics