10967/277 - QDB Compounds

QsarDB Repository

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:43.htm
Name:Atrazine
Description:Pesticide Properties Database record 43.htm. Structure standardized following the Landrum workflow.
Labels:
CAS:1912-24-9
InChi Code:InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
Properties

honeybee_contact: Acute contact toxicity, Apis mellifera (modelled target, log molar LD50) i

ValueSource or prediction
-0.3044474408661749

experimental value
-0.9183065891265868

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

ValueSource or prediction
1

experimental value

honeybee_oral: Acute oral toxicity, Apis mellifera (modelled target, log molar LD50) i

ValueSource or prediction
-0.3044474408661749

experimental value
-1.1558159589767456

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

ValueSource or prediction
1

experimental value

bumblebee_contact: Acute contact toxicity, Bombus terrestris (modelled target, binary toxicity class) i

ValueSource or prediction
0.4146572836351221

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

ValueSource or prediction
0.5229062303198997

Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds)