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: | 1531.htm | |
|---|---|---|
| Name: | Heptamaloxyloglucan | |
| Description: | Pesticide Properties Database record 1531.htm. Structure standardized following the Landrum workflow. | |
| Labels: | ||
| CAS: | 870721-81-6 | |
| InChi Code: | InChI=1S/C40H70O33/c1-9-17(48)23(54)28(59)36(66-9)72-34-25(56)21(52)14(4-43)67-40(34)73-33-20(51)13(47)6-63-39(33)65-8-16-32(26(57)30(61)38(69-16)70-31(11(45)3-42)19(50)10(44)2-41)71-37-29(60)24(55)22(53)15(68-37)7-64-35-27(58)18(49)12(46)5-62-35/h9-61H,2-8H2,1H3/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39+,40-/m0/s1 |
Properties
honeybee_contact: Acute contact toxicity, Apis mellifera (modelled target, log molar LD50) i
| Value | Source or prediction |
|---|---|
| -1.0036328370044083 |
experimental value |
| -0.3277498483657837 |
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 |
|---|---|
| -1.0036328370044083 |
experimental value |
| -0.1508660912513733 |
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 |
|---|---|
| 0.2822262056135628 |
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 |
|---|---|
| 0.2576640071174408 |
Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds) |