Tags: Publications
The paper An Antimicrobial Bicyclic Peptide from Chemical Space Against Multidrug Resistant Gram-Negative Bacteria has been accepted for publication by Chemical Communications. We used the concept of chemical space to explore a virtual library of bicyclic peptides formed by double thioether cyclization
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Tags: Publications
The commentary Deep Learning Invades Drug Design and Synthesis has been published by Chimia. Discovering a new drug goes asfollows: given a medical need, identify the underlying biological mechanism, and design a molecule acting via this mechanism to produce the desired effects.
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Tags: Publications
The paper Structural basis of the molecular ruler mechanism of a bacterial glycosyltransferase has been published by Nature Communications. The membrane-associated, processive and retaining glycosyltransferase PglH from Campylobacter jejuni is part of the biosynthetic pathway of the lipid-linked oligosaccharide (LLO) that serves
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The paper SmilesDrawer: parsing and drawing SMILES-encoded molecular structures using client-side JavaScript has been accepted by the Journal of Chemical Information and Modeling. Here we present SmilesDrawer, a dependency-free JavaScript component capable of both parsing and drawing SMILES-encoded molecular structures client-side, developed
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The paper Lipidated Peptide Dendrimers Killing Multidrug Resistant Bacteria has been accepted by the Journal of the American Chemical Society. New antibiotics are urgently needed to address multidrug resistant (MDR) bacteria. Herein we report that second generation (G2) peptide dendrimers bearing a
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Tags: Publications
The paper FUn: A Framework for Interactive Visualizations of Large, High Dimensional Datasets on the Web has been accepted for publication by Bioinformatics. Motivation During the past decade, big data has become a major tool in scientific endeavors. While statistical methods and
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Tags: Awards
Josep Arús-Pous has received the prize for best poster presentation at the GCC (German Conference on Chemoinformatics 2017) in Mainz on November 7th for his poster "Exploring Chemical Space beyond GDB17". Congratulations to Josep!
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Tags: Administrative
There are currently three PhD positions open in our group. You can find details here.
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Tags: Publications
The paper Chemical Space: Big Data Challenge for Molecular Diversity has been published by Chimia. Chemical space describes all possible molecules as well as multi-dimensional conceptual spaces representing the structural diversity of these molecules. Part of this chemical space is available in
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