Dataset for manuscript: Structure-based virtual screening identifies aurantiamide acetate as an IDO1 inhibitor with neuroprotective effects against Aβ42 toxicity

1. Primary input proteinGroups_intensity_p-Value-posthoc-annotation.xlsxMaxQuant protein groups, 17,803 x 35: annotation columns, ANOVAp-values, post-hoc significant pairs, GO/KEGG annotation, and the 16raw intensity columns. This is the single entry point of the pipeline. Uniprot_retrieve_idmapping_2025_02_08.tsvUniProt ID mapping snapshot (retrieved 2025-02-08). Deposit it —re-querying UniProt later returns different content. 2. Intermediates randomForest_imputed_intensity.rds — imputed intensity matrix, 17,803 x 16 randomForest_imputed_intensity_dt.rds — annotation + imputed intensities, 17,803 x 35 randomForest_imputed_intensity_normalised.rds — VSN glog2 matrix, 17,803 x 16 3. Normalisation benchmarking design_matrix.tsv, intensity_data.tsv — NormalyzerDE inputs DN_Loess_VSN_Comparison — full NormalyzerDE report PDFand statistics; this is the evidence for choosing VSN over cyclic loess 4. Statistical results significant_imputed_limma_uniprot.xlsx — all significant protein x contrast rows significant_imputed_limma_summary.xlsx — one row per protein significant_imputed_limma_uniprot_subset.xlsx — per contrast x direction sheets + summary vol_list.rds — full topTable output for all 6 contrasts (unfiltered, all 17,803 proteins) Full unfiltered limma table as CSV: protein, contrast, logFC, t, P.Value, adj.P.Val, B