Browsing Department of Chemistry by Author "Sicho, Martin"

Now showing items 1-3 of 3

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 ...
Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters

Stork, Conrad; Chen, Ya; Sicho, Martin; Kirchmair, Johannes (Journal article; Peer reviewed, 2019)

Assay interference caused by small molecules continues to pose a significant challenge for early drug discovery. A number of rule-based and similarity-based approaches have been derived that allow the flagging of potentially ...