ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors.

Mikhail Zaslavskiy Simon Jégou Eric W. Tramel Gilles Wainrib

Published in: CoRR (2018)

Keyphrases

drug discovery
virtual screening
chemical structures
chemical compounds
ensemble methods
early stage
data mining
biological systems
neural network
scientific data
systems biology
similarity searching
training set
knowledge discovery
high throughput
binding sites