Supplemental Materials
Joseph D. Romano · Figshare · 2021
Supplemental Materials for "Improving QSAR Modeling for Predictive Toxicology using Publicly Aggregated Semantic Graph Data and Graph Neural Networks". Includes: - Supplemental Tables S1 and S2 (separate sheets in the same .xlsx file)- Assay weights for GNNs trained on PXR antagonism and HepG2 cell viability assays (as 2 TSV files)- ROC plots for all 52 Tox21 assays investigated in the study (single ZIP archive containing separate PDF files for each assay)- Tabular summary of all models' performance on all 52 assays (TSV file)- Tabular summary statistics comparing means for two selected assays w.r.t the 3 QSAR models