Tags: Publications
The paper Optimizing TRPM4 inhibitors in the MHFP6 chemical space has been published by the European Journal of Medicinal Chemistry. We recently reported 4-chloro-2-(2-chlorophenoxy)acetamido)benzoic acid (CBA) as the first potent inhibitor of TRPM4, a cation channel implicated in cardiac
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Tags: SciComm
On January 15., Clémence Delalande took over the Instagram account of the Swiss science magazine Higgs. For one day, she documented her work using images and videos. You can read the article here.
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Tags: Publications
The paper A probabilistic molecular fingerprint for big data settings has been published by the Journal of Cheminformatics. Background Among the various molecular fingerprints available to describe small organic molecules, extended connectivity fingerprint, up to four bonds (ECFP4) performs best in benchmarking
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The paper The Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning has been accepted for publication by the Journal of Chemical Information and Modeling. Abstract Here we report PPB2 as a target prediction tool assigning targets to a query
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Web-Based Tools for Polypharmacology Prediction has been published as a book chapter in Systems Chemical Biology by Humana Press. Abstract Drug promiscuity or polypharmacology is the ability of small molecules to interact with multiple protein targets simultaneously. In drug discovery, understanding the
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Tags: Publications
The paper Identifying Lysophosphatidic Acid Acyltransferase β (LPAAT‐β) as the Target of a Nanomolar Angiogenesis Inhibitor from a Phenotypic Screen Using the Polypharmacology Browser PPB2 has been published by ChemMedChem. Abstract By screening a focused library of kinase inhibitor analogues in
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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
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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
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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,
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