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Systematically evaluating read-across prediction and performance using a loca...
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 neu...
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-...