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: | 584.htm | |
|---|---|---|
| Name: | Quizalofop-P-tefuryl | |
| Description: | Pesticide Properties Database record 584.htm. Structure standardized following the Landrum workflow. | |
| Labels: | ||
| CAS: | 119738-06-6 | |
| InChi Code: | InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3 |
Properties
honeybee_contact: Acute contact toxicity, Apis mellifera (modelled target, log molar LD50) i
| Value | Source or prediction |
|---|---|
| -0.6103300590163426 |
experimental value |
| -0.6338003873825073 |
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 |
|---|---|
| -0.6103300590163426 |
experimental value |
| -0.5409905910491943 |
Table4_honeybee_oral: Multi-task GNN, Acute oral toxicity, Apis mellifera (Acute oral toxicity, Apis mellifera -- validation partition) |
honeybee_oral_censored: Right-censoring indicator for honeybee_oral i
| Value | Source or prediction |
|---|---|
| 1 |
experimental value |
bumblebee_contact: Acute contact toxicity, Bombus terrestris (modelled target, binary toxicity class) i
| Value | Source or prediction |
|---|---|
| 0.347239663131093 |
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 |
|---|---|
| 0.3507876169301217 |
Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds) |