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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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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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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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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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
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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 calcium‐activated non‐selective cation channel expressed in many tissues and
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