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Systematically evaluating read-across prediction and performance using a...
Read-across is a popular data gap filling technique within category and analogue approaches for regulatory purposes. Acceptance of read-across remains an ongoing challenge with... -
Judson_Mansouri_Automated_Chemical_Curation_QSAREnvRes_Data
Here we describe the development of an automated KNIME workflow to curate and correct errors in the structure and identity of chemicals using the publically available PHYSPROP... -
Fitzpatrick_Jeremy_Skin_Sensitization_Data
Allergic contact dermatitis (ACD) is estimated to constitute about 10-15% of all occupational diseases. Predictive testing to characterise substances for their skin... -
Structural alerts for protein binding
The JRC dataset (doi: 10.1016/j.tiv.2016.07.014) includes reported outcomes in chemico, in vitro and in vivo tests for skin sensitisation. The Tox21 dataset was downloaded from... -
Integrating data gap filling techniques: A case study predicting TEFs for...
The experimental data were taken from Simon et al., who compiled potency data for effects related to neurotoxicity from four experimental datasets, Stenberg et al. [18] and... -
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
Data from a large-scale modeling project called CERAPP (Collaborative Estrogen Receptor Activity Prediction Project) demonstrating using predictive computational models on high-...