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. This sounds simple, but in truth it’s

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 as the glycan donor in bacterial protein N-glycosylation.

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 algorithms are well-suited for analyzing and summarizing enormous

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 public databases ranging from thousands to billions of

The paper Virtual Exploration of the Ring Systems Chemical Universe has been accepted for publication by the Journal of Chemical Information and Modeling. Here we explore the chemical space of all virtually possible organic molecules focusing on ring systems, which represent the cyclic cores of organic molecules obtained by removing

The paper Design, crystal structure and atomic force microscopy study of thioether ligated D,L-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa has been accepted for publication by Chemical Science. Here we report a new family of cyclic antimicrobial peptides (CAMPs) targeting MDR strains of Pseudomonas aeruginosa. These CAMPs are

The paper Chemical Space Guided Discovery of Antimicrobial Bridged Bicyclic Peptides Against Pseudomonas aeruginosa and its Biofilms has been accepted for publication by Chemical Sciences. Herein we report the discovery of antimicrobial bridged bicyclic peptides (AMBPs) active against Pseudomonas aeruginosa, a highly problematic Gram negative bacterium in the hospital environment.

The paper Chemo-enzymatic synthesis of lipid-linked GlcNAc2Man5 oligosaccharides using recombinant Alg1, Alg2 and Alg11 proteins has been accepted for publication by Glycobiology. The biosynthesis of eukaryotic lipid-linked oligosaccharides (LLOs) that act as donor substrates in eukaryotic protein N-glycosylation starts on the cytoplasmic side of the endoplasmic reticulum and includes the

The paper Fragment Database FDB-17 has been accepted for publication in the Journal of Chemical Information and Modeling. To better understand chemical space we recently enumerated the database GDB-17 containing 166.4 billion possible molecules up to 17 atoms of C, N, O, S and halogen following simple rules of

The paper Improved fluorescence assays to measure the defects associated with F508del-CFTR allow identification of new active compounds has been published by the British Journal of Pharmacology. Cystic fibrosis (CF) is a debilitating disease caused by mutations in the cystic fibrosis transmembrane conductance regulator (CFTR) gene, which codes for a

The paper Efficient Transfection of siRNA by Peptide Dendrimer–Lipid Conjugates is now published in the journal ChemBioChem. Efficient delivery of small interfering RNA (siRNA) into cells is the basis of target-gene-specific silencing and, ultimately, gene therapy. However, current transfection reagents are relatively inefficient, and very few studies provide the

The paper BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry has been accepted for publication by Molecular Informatics. The increasing volume of biomedical data in chemistry and life sciences requires the development of new methods and approaches for their handling. Here, we briefly discuss some challenges and opportunities

The paper Fluorescent Agonists of the α7 Nicotinic Acetylcholine Receptor Derived from 3-Amino-Quinuclidine has been accepted for publication by Helvetica Chemica Acta. Here we asked the question whether fluorescence labelled small molecule agonists of the α7 nicotinic acetylcholine receptor (nAChR) might be identified to enhance receptor studies. Enantiomerically pure 3-amino-quinuclidines

The paper Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening has been accepted for publication in the Journal of Medicinal Chemistry. Here we report the discovery of a selective inhibitor of Aurora A, a key regulator of cell division and potential anti-cancer target. We used atom category