A graduate student position is open starting spring 2021 to carry out a Ph.D. thesis in cheminformatics, with emphasis on big data and artificial intelligence. Applicants must hold a Master's degree in chemistry, pharmacy, informatics, mathematics or related areas and have
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The research article Artificial Intelligence and Automation in Computer Aided Synthesis Planning was recently published in Reaction Chemistry & Engineering. In this perspective we deal with questions pertaining to the development of synthesis planning technologies over the course of recent years. We
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The research article Assigning the Origin of Microbial Natural Products by Chemical Space Map and Machine Learning was published in Biomolecules! In this article we used our recently reported MAP4 and TMAP to visualize and analyze the Natural Products Atlas. The resulting
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The research article A Potent and Selective Janus Kinase Inhibitor with a Chiral 3D‐Shaped Triquinazine Ring System from Chemical Space just got published in Angewandte Chemie! The Generated DataBases (GDBs) enumerate billions of possible molecules following simple rules of chemical stability
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The research article Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates was just published in Nature Communications. Organic synthesis methodology enables the synthesis of complex molecules and materials used in all fields of science and technology
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Our research on how Pyrazolyl-pyrimidones inhibit the function of human solute carrier protein SLC11A2 (hDMT1) by metal chelation is now featured on the cover of RSC Medicinal Chemistry Solute carrier proteins (SLCs) control fluxes of ions and molecules across biological membranes and
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The research article: Transfecting tissue models with CRISPR/Cas9 plasmid DNA using peptide dendrimers just got published in RSC Chemical Communications. There is currently a lack of efficient reagents to transfect cells with large plasmid DNA, which would be enabling tools for
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The research article Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor was recently published in RSC Medicinal Chemistry. Transient receptor potential vanilloid 6 (TRPV6) is a calcium channel implicated in multifactorial diseases and overexpressed in numerous cancers. We recently
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The research article One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome was recently published in the Journal of Cheminformatics. Background: Molecular fingerprints are essential cheminformatics tools for virtual screening and mapping chemical space. Among the different types of
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