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:365.htm
Name:Fuberidazole
Description:Pesticide Properties Database record 365.htm. Structure standardized following the Landrum workflow.
Labels:
CAS:3878-19-1
InChi Code:InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)

Properties

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

ValueSource or prediction
0.05519666056665519

experimental value
0.1596487909555435

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

ValueSource or prediction
1

experimental value

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

ValueSource or prediction
0.026472509304760368

experimental value
0.1200541257858276

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

ValueSource or prediction
1

experimental value

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

ValueSource or prediction
0.1914851296182076

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
0.1936233227917179

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