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: | 656.htm | |
|---|---|---|
| Name: | Tribufos | |
| Description: | Pesticide Properties Database record 656.htm. Structure standardized following the Landrum workflow. | |
| Labels: | ||
| CAS: | 78-48-8 | |
| InChi Code: | InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3 |
Properties
honeybee_contact: Acute contact toxicity, Apis mellifera (modelled target, log molar LD50) i
| Value | Source or prediction |
|---|---|
| -0.8129133566428556 |
experimental value |
| -0.8446739315986633 |
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 |
|---|---|
| 0 |
experimental value |
honeybee_oral: Acute oral toxicity, Apis mellifera (modelled target, log molar LD50) i
| Value | Source or prediction |
|---|---|
| -0.8055647015571594 |
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 |
|---|---|
| 0.4057416527818221 |
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 |
|---|---|
| 0.4276710243900141 |
Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds) |