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: | 883.htm | |
|---|---|---|
| Name: | Mesosulfuron | |
| Description: | Pesticide Properties Database record 883.htm. Structure standardized following the Landrum workflow. | |
| Labels: | ||
| CAS: | 400852-66-6 | |
| InChi Code: | InChI=1S/C16H19N5O9S2/c1-29-12-7-13(30-2)19-15(18-12)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(22)23/h4-7,17H,8H2,1-3H3,(H,22,23)(H2,18,19,20,21,24) |
Properties
honeybee_contact: Acute contact toxicity, Apis mellifera (modelled target, log molar LD50) i
| Value | Source or prediction |
|---|---|
| -1.5584777960541167 |
experimental value |
| -0.7310349941253662 |
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 |
|---|---|
| -1.924233121354753 |
experimental value |
| -0.6832855939865112 |
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 |
experimental value |
| 0.3673092303957861 |
Table5_bumblebee_contact: Multi-task GNN, Acute contact toxicity, Bombus terrestris (Acute contact toxicity, Bombus terrestris -- training partition) |
bumblebee_oral: Acute oral toxicity, Bombus terrestris (modelled target, binary toxicity class) i
| Value | Source or prediction |
|---|---|
| 0.3897770604029088 |
Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds) |