DOI: 10.5281/zenodo.15530849
title: Files for "Connecting Chemical Structure to Single Cell Signaling Profiles"

description: FCS (Flow Cytometry Standard) files for the main text and supplementary figures in the manuscript entitled "Connecting Chemical Structure to Single Cell Signaling Profiles". All data has quality control gating (see Supplementary Figure 10) and compensation applied.

Figure 1 + Supplementary Figure 10a - Diversity Set Screen (43254): Has 767 FCS files corresponding to the 600 Diversity Set compounds screened (96 wells in 8 plates) in MV411 leukemia cells. File naming convention: Specimen_001_Porco[Letter corresponding to plate number]_MV411_STAIN_[columns of plate]_[Number corresponding to plate number]_[Well number]_Live_cells_for_analysis. These data files were utilized to generate the analysis displayed in Figure 1e and Supplemetary Figure 10a.

Figures 2 - 6 + Supp Fig. 3 + 4 + 7 + 8 + 10b - 37 Rocs in MV411 (40605): Has 96 FCS files corresponding to the 37 Rocaglate Set tested in MV411 leukemia cells. File naming convention: Irishj_hayesmj2_012022-MV411-[FCB (unstained control) or Stain]_Unmixed_[Well number]_QC6_live_cells_for_analysis. These data files were utilized to generate the analyses in Figure 2b-d, Figure 3, Figure 4, Figure 5, Figure 6, Supplementary Figure 3 (top panel), Supplementary Figure 4, Supplementary Figure 7, Supplementary Figure 8, and Supplementary Figure 10b.

Figure 4 + 5 + Supp Fig. 3 - 37 Rocs in PBMC (38503): Has 96 FCS files corresponding to the 37 Rocaglate Set tested in PBMC. File naming convention: Irishj_hayesmj2_012022-PBMC-[FCB (unstained control) or Stain]_Unmixed_[Well number]_QC5_live_cells_for_analysis. These data files were utilized to generate the analyses in Figure 4, Figure 5d-e, Figure 6, Supplementary Figure 3 (bottom panel), and Supplementary Figure 10b.

Figure 6 + Supp Fig. 9 + 10 - Titration of Top RPs in MV411 (41291): Has 53 files corresponding to CMLD012390, CMLD013342, and CMLD013608 tested at 7 doses in MV411. File naming convention: Irishj_hayesmj2_030223_MV411-RocTit_MV411-[compound name]_[FCB (unstained control) or Stain]_Unmixed_[Dose]. These data files were utilized to generate Figure 6c-d and Supplementary Figure 10c.

Figure 7 - RP Near Neighbors (43452): Has 7 files corresponding to Vehicle, Etoposide, CMLD012390, CMLD013342, BUCMD00617, BUCMD00616, and all live cells for analysis (non debarcoded) testing in MV411 at 10uM. File naming convention: "2024-4-10_HT_RP_Near_Neighbors_MV411-RP_Near_Neighbors_MV411-Stain_Unmixed_[Well ID]_[Compound location in plate]_[Compound name]. These data files were utilized to generate Figure 7. 

Supp. Fig. 3 - 37 Rocs in eNSC (38505) + H524: Has 192 files corresponding to the 37 Rocs tested in eNSC and H524. File naming convention: Irishj_hayesmj2_012022-[eNSC or H524]-[FCB (unstained control) or Stain]_Unmixed_[Well number]_QC5_live_cells_for_analysis/ These data files were utilized to generate Supplementary Figure 3 (the middle two panels).

Diversity_Set_Platemap.xlsx : Excel file with platemap used to generate Figure 1f. Column A = the plate barcode, Column B = plate well, Column C = compound ID, Column D = whether or not the compound is a rocaglate or a different chemotype, Column E = whether or not the compound was designated as a hit in Figure 1e.

Rocaglate_Set_Platemap.xlsx : Excel file with platemap used to generate all Rocaglate Set figures. Column A = compound ID, Column B = well ID, Column C = rocaglate structural subclass (1 = regular rocaglate, 2 = amidino rocaglate, 3 = rocaglate pyrimidinone, 5 = control compound, 0 = vehicle).