Congratulations to our former group member Dr. Philippe Schwaller, who currently works as postdoctoral researcher at IBM Research Europe, to his appointment to the EPFL as Tenure Track Assistant Professor of Chemistry at the School of Basic Sciences! https://www.ethrat.ch/en/media/releases/appointments-july21

Read our review article on peptide dendrimers that's published in Chimia: "Peptide Dendrimers: From Enzyme Models to Antimicrobials and Transfection Reagents". Aiming at studying cooperativity effects between amino acids in easily accessible protein models, we have explored the chemistry of peptide dendrimers, which we obtain as pure products by solid-phase

The research article "Machine Learning Designs Non-Hemolytic Antimicrobial Peptides" just got published in Chemical Science! Antimicrobial peptides (AMPs) offer a unique opportunity to address antibiotic resistance, which is one of the major global public health threats. Most AMPs are membrane disruptive amphiphiles, and unfortunately, this activity is often associated with

The research article "Predicting Enzymatic Reactions with a Molecular Transformer" just got published in Chemical Science! The use of enzymes for organic synthesis allows for simplified, more economical and selective synthetic routes not accessible to conventional reagents. However, predicting whether a particular molecule might undergo a specific enzyme transformation is

The research article "Prediction of chemical reaction yields using deep learning" was recently published in Machine Learning: Science and Technology. Artificial intelligence is driving one of the most important revolutions in organic chemistry. Multiple platforms, including tools for reaction prediction and synthesis planning based on machine learning, have successfully become

The research article "The antibacterial activity of peptide dendrimers and polymyxin B increases sharply above pH 7.4" was recently published in Chemical Communications. pH-activity profiling reveals that antimicrobial peptide dendrimers (AMPDs) kill Klebsiella pneumoniae and Methicillin-resistant Staphylococcus aureus (MRSA) at pH 8.0, against which they are inactive at

Our research article regarding discovery of a novel and selective Janus Kinase inhibitor was selected by the editorial board of SYNFACTS for its important insights into chemical synthesis! The full article can be found here. Congratulations to all contributors!

The research article "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" was recently published in Nature Advances. Humans use different domain languages to represent, explore, and communicate scientific concepts. During the last few hundred years, chemists compiled the language of chemical synthesis inferring a series of “reaction

The Review article "Peptides in chemical space" was recently published in Medicine in Drug Discovery. The chemical space of peptides represents an extremely large reservoir of potentially bioactive compounds. Recent advances in computer hardware and software have led to a wide application of computational methods to explore this chemical space.

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 and efficient navigation through chemical reaction space. However,

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 able to propose synthesis routes to a wide

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 racemic amino acids provides stereorandomized (sr) peptides, containing

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 single strand splice-switching oligonucleotides (ONs). Furthermore, this study

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) are active against such bacteria and often act

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 mechanism of selective nanomolar-affinity TRPV6 inhibition by (4-phenylcyclohexyl)

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 first answer the question: what is Computer Assisted Synthesis

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 interactive map organizes molecules by physico-chemical properties and

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 and synthetic feasibility. Exploring the GDBs shows that

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 and represents a vast body of accumulated knowledge

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 represent an emerging class of drug targets. SLC11A2

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 gene editing using CRISPR/Cas9 technology. Herein we

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 reported the phenyl-cyclohexyl-piperazine cis-22a as the first submicromolar

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 fingerprints, substructure fingerprints perform best for small molecules

The research article Fluorescent Peptide Dendrimers for siRNA Transfection: Tracking pH Responsive Aggregation, siRNA Binding, and Cell Penetration was recently published in Bioconjugate Chemistry. Transfecting nucleic acids into various cells is a key procedure in biological research also envisioned for therapeutic applications. In our effort to obtain simple reagents that

The research article Pyrazolyl-pyrimidones inhibit the function of human solute carrier protein SLC11A2 (hDMT1) by metal chelation has just been published in RSC Medicinal Chemistry. Solute carrier proteins (SLCs) control fluxes of ions and molecules across biological membranes and represent an emerging class of drug targets. SLC11A2 (hDMT1) mediates intestinal