Tags: Publications
The paper Structure of bacterial oligosaccharyltransferase PglB bound to a reactive LLO and an inhibitory peptide has been published by Scientific Reports. Oligosaccharyltransferase (OST) is a key enzyme of the N-glycosylation pathway, where it catalyzes the transfer of a glycan from a
Read more...
Tags: Publications
The article Exploring DrugBank in Virtual Reality Chemical Space has been published by the Journal of Chemical Information and Modeling. Abstract The recent general availability of low-cost virtual reality headsets and accompanying three-dimensional (3D) engine support presents an opportunity to bring the
Read more...
Tags: Publications, Reviews
The review Synthesis of Lipid-Linked Oligosaccharides (LLOs) and Their Phosphonate Analogues as Probes To Study Protein Glycosylation Enzymes has been published by Synthesis. Abstract Here we review chemical and chemoenzymatic methods for the synthesis of lipid-linked oligosaccharides (LLOs) and their phosphonate analogues,
Read more...
Tags: Publications
The paper Optimizing Antimicrobial Peptide Dendrimers in Chemical Space has been published by Angewandte Chemie. Abstract Here we used nearest neighbor searches in chemical space to improve the activity of antimicrobial peptide dendrimer (AMPD) G3KL and identified dendrimer T7 with an expanded
Read more...
Tags: Publications
The paper Identification of potent and selective small molecule inhibitors of the cation channel TRPM4 has been published by the British Journal of Pharmacology. Abstract Background and Purpose TRPM4 is a calciumâactivated nonâselective cation channel expressed in many tissues and
Read more...
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
Read more...
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.
Read more...
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
Read more...
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
Read more...