Blar i Bergen Open Research Archive på forfatter "Svozil, Daniel"
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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, ... -
GLORY: Generator of the structures of likely cytochrome P450 metabolites based on predicted sites of metabolism
de Bruyn Kops, Christina; Stork, Conrad; Sicho, Martin; Kochev, Nikolay; Svozil, Daniel; Jeliazkova, Nina; Kirchmair, Johannes (Peer reviewed; Journal article, 2019-06-12)Computational prediction of xenobiotic metabolism can provide valuable information to guide the development of drugs, cosmetics, agrochemicals, and other chemical entities. We have previously developed FAME 2, an effective ...