The research article "Mapping the space of chemical reactions using attention-based neural networks" was just published in Nature Machine Intelligence. Organic reactions are usually assigned to classes containing reactions with similar reagents and mechanisms. Reaction classes facilitate the communication of complex concepts
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The research article "Retrosynthetic accessibility score (RAscore) – rapid machine learned synthesizability classification from AI driven retrosynthetic planning" was just published in RSC Chemical Science. Computer aided synthesis planning (CASP) is part of a suite of artificial intelligence (AI) based tools that are
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The research article "Stereorandomization as a method to probe peptide bioactivity" was just published in ACS Central Science. Solid-phase peptide synthesis (SPPS) is usually performed with optically pure building blocks to prepare peptides as single enantiomers. Herein we report that SPPS using
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The research article Lipophilic Peptide Dendrimers for Delivery of Splice-Switching Oligonucleotides was just published in Pharmaceutics. This study examined 18 transfection peptide dendrimers and demonstrated for the first time the feasibility of peptide dendrimers as highly efficient single component delivery reagents for
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The research article Synergistic Effect of Propidium Iodide and Small Molecule Antibiotics with the Antimicrobial Peptide Dendrimer G3KL against Gram-Negative Bacteria was just published in Molecules. There is an urgent need to develop new antibiotics against multidrug-resistant bacteria. Many antimicrobial peptides (AMPs)
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The research article Inactivation-mimicking block of the epithelial calcium channel TRPV6 was recently published in Science Advances. Epithelial calcium channel TRPV6 plays vital roles in calcium homeostasis, and its dysregulation is implicated in multifactorial diseases, including cancers. Here, we study the molecular
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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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