Blar i Department of Chemistry på forfatter "Mazzolari, Angelica"
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FAME 3: Predicting the sites of metabolism in synthetic compounds and natural products for phase 1 and phase 2 metabolic enzymes
Sicho, Martin; Stork, Conrad; Mazzolari, Angelica; de Bruyn Kops, Christina; Pedretti, Alessandro; Testa, Bernard; Vistoli, Giulio; Svozil, Daniel; Kirchmair, Johannes (Journal article; Peer reviewed, 2019)In this work we present the third generation of FAst MEtabolizer (FAME 3), a collection of extra trees classifiers for the prediction of sites of metabolism (SoMs) in small molecules such as drugs, druglike compounds, ...