ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors

12 Jun 2018Mikhail ZaslavskiySimon JégouEric W. TramelGilles Wainrib

Timely assessment of compound toxicity is one of the biggest challenges facing the pharmaceutical industry today. A significant proportion of compounds identified as potential leads are ultimately discarded due to the toxicity they induce... (read more)

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Results from the Paper


TASK DATASET MODEL METRIC NAME METRIC VALUE GLOBAL RANK RESULT BENCHMARK
Drug Discovery Tox21 Ensemble predictor AUC 0.862 # 2

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