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: | 275.htm | |
|---|---|---|
| Name: | Ethiofencarb | |
| Description: | Pesticide Properties Database record 275.htm. Structure standardized following the Landrum workflow. | |
| Labels: | ||
| CAS: | 29973-13-5 | |
| InChi Code: | InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)/f/h12H |
Properties
honeybee_contact: Acute contact toxicity, Apis mellifera (modelled target, log molar LD50) i
| Value | Source or prediction |
|---|---|
| -2.135091329351824 |
experimental value |
| -2.024017095565796 |
Table4_honeybee_contact: Multi-task GNN, Acute contact toxicity, Apis mellifera (Acute contact toxicity, Apis mellifera -- test partition) |
honeybee_contact_censored: Right-censoring indicator for honeybee_contact i
| Value | Source or prediction |
|---|---|
| 0 |
experimental value |
honeybee_oral: Acute oral toxicity, Apis mellifera (modelled target, log molar LD50) i
| Value | Source or prediction |
|---|---|
| -2.117553234100342 |
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 |
|---|---|
| 0.6486080830784556 |
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 |
|---|---|
| 1 |
experimental value |
| 0.8037405162331692 |
Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- test partition) |