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: | 3282.htm | |
|---|---|---|
| Name: | Trifludimoxazin | |
| Description: | Pesticide Properties Database record 3282.htm. Structure standardized following the Landrum workflow. | |
| Labels: | ||
| CAS: | 1258836-72-4 | |
| InChi Code: | InChI=1S/C16H11F3N4O4S/c1-4-5-22-10-7-9(8(17)6-11(10)27-16(18,19)12(22)24)23-13(25)20(2)15(28)21(3)14(23)26/h1,6-7H,5H2,2-3H3 |
Properties
honeybee_contact: Acute contact toxicity, Apis mellifera (modelled target, log molar LD50) i
| Value | Source or prediction |
|---|---|
| -0.603436691950435 |
experimental value |
| 0.0029493495821952 |
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 |
|---|---|
| -0.603436691950435 |
experimental value |
| -0.2411974519491195 |
Table4_honeybee_oral: Multi-task GNN, Acute oral toxicity, Apis mellifera (Acute oral toxicity, Apis mellifera -- training 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 |
|---|---|
| 0.2197669289617627 |
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 |
|---|---|
| 0.2598337538070994 |
Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds) |