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: | 236.htm | |
|---|---|---|
| Name: | Dimefox | |
| Description: | Pesticide Properties Database record 236.htm. Structure standardized following the Landrum workflow. | |
| Labels: | ||
| CAS: | 115-26-4 | |
| InChi Code: | InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3 |
Properties
honeybee_contact: Acute contact toxicity, Apis mellifera (modelled target, log molar LD50) i
| Value | Source or prediction |
|---|---|
| -1.873626486094774 |
experimental value |
| -1.834069013595581 |
Table4_honeybee_contact: Multi-task GNN, Acute contact toxicity, Apis mellifera (Acute contact toxicity, Apis mellifera -- training 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 |
|---|---|
| -1.6336404085159302 |
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 |
|---|---|
| 0.6264973730658732 |
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 |
|---|---|
| 0.6972426347368165 |
Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds) |