Table 3a.
Average Global Prediction Performance (AUC) for all Toxicity Endpoints Using Various Chemical Structure(C), Biological(B), and Hybrid(CB) Descriptors by study type. Rows 1–7, endpoints stratified by study types.
| Study | asy (B) | ge (B) | mrgn (C) | toxp (C) | tptr (C) | MA (CB) | MG (CB) | TTA (CB) | TTG (CB) | TXA (CB) | TXG (CB) | CC(C) | CB (CB) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Type | |||||||||||||
| Chr | 0.52 | 0.07 (245+, 134−, 379) | 0.51 | 0.07 (245+, 134−, 379) | 0.50 | 0.06 (236+, 128−, 364) | 0.50 | 0.05 (236+, 128−, 364) | 0.51 | 0.06 (236+, 128−, 364) | *0.55 | 0.09 (236+, 128−, 364) | *0.54 | 0.09 (236+, 128−, 364) | *0.55 | 0.09 (236+, 128−, 364) | *0.54 | 0.09 (236+, 128−, 364) | *0.54 | 0.09 (236+, 128−, 364) | *0.54 | 0.09 (236+, 128−, 364) | * 0.57 | 0.11 (236+, 128−, 364) | *0.55 | 0.10 (236+, 128−, 364) |
| Dev | 0.49 | 0.07 (47+, 227−, 274) | 0.49 | 0.07 (47+, 227−, 274) | 0.49 | 0.07 (43+, 219−, 262) | 0.48 | 0.06 (43+, 219−, 262) | 0.49 | 0.06 (43+, 219−, 262) | 0.51 | 0.10 (43+, 219−, 262) | 0.50 | 0.08 (43+, 219−, 262) | 0.51 | 0.08 (43+, 219−, 262) | 0.51 | 0.08 (43+, 219−, 262) | 0.51 | 0.09 (43+, 219−, 262) | 0.50 | 0.09 (43+, 219−, 262) | 0.51 | 0.07 (43+, 219−, 262) | 0.51 | 0.10 (43+, 219−, 262) |
| Dnt | 0.46 | 0.10 (4+, 63−, 67) | 0.46 | 0.11 (4+, 63−, 67) | 0.44 | 0.11 (4+, 57−, 61) | 0.45 | 0.11 (4+, 57−, 61) | 0.46 | 0.09 (4+, 57−, 61) | 0.48 | 0.14 (4+, 57−, 61) | 0.49 | 0.13 (4+, 57−, 61) | 0.49 | 0.12 (4+, 57−, 61) | 0.48 | 0.12 (4+, 57−, 61) | 0.50 | 0.12 (4+, 57−, 61) | 0.49 | 0.12 (4+, 57−, 61) | 0.48 | 0.13 (4+, 57−, 61) | 0.49 | 0.13 (4+, 57−, 61) |
| Mgr | 0.49 | 0.07 (118+, 90−, 208) | 0.49 | 0.08 (118+, 90−, 208) | 0.49 | 0.08 (115+, 86−, 201) | 0.48 | 0.08 (115+, 86−, 201) | 0.50 | 0.08 (115+, 86−, 201) | 0.51 | 0.10 (115+, 86−, 201) | 0.50 | 0.10 (115+, 86−, 201) | 0.51 | 0.10 (115+, 86−, 201) | 0.51 | 0.09 (115+, 86−, 201) | 0.49 | 0.09 (115+, 86−, 201) | 0.49 | 0.09 (115+, 86−, 201) | 0.51 | 0.10 (115+, 86−, 201) | 0.51 | 0.10 (115+, 86−, 201) |
| Rep | 0.44 | 0.12 (7+, 47−, 54) | 0.46 | 0.11 (7+, 47−, 54) | 0.46 | 0.13 (7+, 44−, 51) | 0.43 | 0.13 (7+, 44−, 51) | 0.47 | 0.14 (7+, 44−, 51) | 0.45 | 0.14 (7+, 44−, 51) | 0.45 | 0.14 (7+, 44−, 51) | 0.45 | 0.13 (7+, 44−, 51) | 0.45 | 0.12 (7+, 44−, 51) | 0.44 | 0.14 (7+, 44−, 51) | 0.46 | 0.12 (7+, 44−, 51) | 0.43 | 0.14 (7+, 44−, 51) | 0.45 | 0.13 (7+, 44−, 51) |
| Sac | 0.48 | 0.11 (63+, 41, 104) | 0.49 | 0.11 (63+, 41, 104) | 0.47 | 0.11 (58+, 41−, 99) | 0.46 | 0.10 (58+, 41−, 99) | 0.48 | 0.11 (58+, 41−, 99) | 0.50 | 0.12 (58+, 41−, 99) | 0.51 | 10 (58+, 41−, 99) | * 0.54 | 0.14 (58+, 41−, 99) | *0.53 | 0.13 (58+, 41−, 99) | 0.50 | 0.13 (58+, 41−, 99) | 0.50 | 0.13 (58+, 41−, 99) | *0.54 | 0.15 (58+, 41−, 99) | *0.53 | 0.14 (58+, 41−, 99) |
| Sub | 0.50 | 0.07 (246+, 86−, 332) | 0.50 | 0.06 (246+, 86−, 332) | 0.49 | 0.07 (237+, 78−, 315) | 0.49 | 0.07 (237+, 78−, 315) | 0.48 | 0.06 (237+, 78−, 315) | *0.54 | 0.10 (237+, 78−, 315) | *0.54 | 0.10 (237+, 78−, 315) | *0.54 | 0.09 (237+, 78−, 315) | *0.53 | 0.09 (237+, 78−, 315) | *0.53 | 0.09 (237+, 78−, 315) | *0.53 | 0.09 (237+, 78−, 315) | * 0.56 | 0.11 (237+, 78−, 315) | *0.55 | 0.10 (237+, 78−, 315) |
| All | 0.49 | 0.09 | 0.49 | 0.08 | 0.48 | 0.09 | 0.48 | 0.08 | 0.48 | 0.09 | *0.52 | 0.11 | *0.51 | 0.10 | *0.52 | 0.11 | *0.52 | 0.10 | *0.51 | 0.11 | *0.51 | 0.10 | * 0.53 | 0.12 | *0.52 | 0.11 |
AUC | SD (*) indicates study type specific statistically significant (p < 0.05) differences in mean AUC scores between descriptors and baseline approach (Morgan chemical Structure), (# Chemicals with Positive (+), Negative (−) effects, Total Number of chemicals per descriptor).
Study Types include chronic (Chr), developmental (Dev), developmental neurotoxicity (Dnt), multigeneration reproductive (Mgr), reproductive (Rep), subacute (Sac), and sub- chronic (Sub). Row 8, average AUC | SD value for each descriptor type between the various endpoints. Descriptors types include: Biological (B) − Assay (asy) and Gene (ge); Chemical Structure (C) − Morgan (mrgn), Toxprints (toxp), Topological Torsion (tptr), all chemicals combination descriptor (CC), Chemical + Biological Hybrid (CB) − Morgan + Assay (MA), Morgan + Gene (MG), Topological Torsion + Assay (TTA), Topological Torsion + Gene (TTG), Toxprints + Assay (TXA), Toxprints + Gene (TXG), and all chemical and biological descriptors combined (CB). Highest AUC values for significant study type are marked bold.