Kotli, M.; Piir, G.; Maran, U. Multi-task prediction of pesticide toxicity to pollinators with censored data and interpretable attributions on graph neural networks. Journal of Chemical Information and Modeling
Compound
| ID: | 1162.htm | |
|---|---|---|
| Name: | Pentoxazone | |
| Description: | Pesticide Properties Database record 1162.htm. Structure standardized following the Landrum workflow. | |
| Labels: | ||
| CAS: | 110956-75-7 | |
| InChi Code: | InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3 |
Properties
honeybee_contact: Acute contact toxicity, Apis mellifera (modelled target, log molar LD50) i
| Value | Source or prediction |
|---|---|
| -0.5328356644184273 |
experimental value |
| -0.3365194797515869 |
Table4_honeybee_contact: Multi-task GNN, Acute contact toxicity, Apis mellifera (Acute contact toxicity, Apis mellifera -- validation partition) |
honeybee_contact_censored: Right-censoring indicator for honeybee_contact i
| Value | Source or prediction |
|---|---|
| 1 |
experimental value |
honeybee_oral: Acute oral toxicity, Apis mellifera (modelled target, log molar LD50) i
| Value | Source or prediction |
|---|---|
| -0.1683030426502227 |
Table4_honeybee_oral: Multi-task GNN, Acute oral toxicity, Apis mellifera (Acute oral toxicity, Apis mellifera -- prediction-only compounds) |
bumblebee_contact: Acute contact toxicity, Bombus terrestris (modelled target, binary toxicity class) i
| Value | Source or prediction |
|---|---|
| 0.2867920041839974 |
Table5_bumblebee_contact: Multi-task GNN, Acute contact toxicity, Bombus terrestris (Acute contact toxicity, Bombus terrestris -- prediction-only compounds) |
bumblebee_oral: Acute oral toxicity, Bombus terrestris (modelled target, binary toxicity class) i
| Value | Source or prediction |
|---|---|
| 0.2551647916395517 |
Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds) |