Reymond Research Group

We are very much looking forward to welcoming you to Prof. Jean-Louis Reymond's talk for ACS Fall 2021, which will be on 24 August (22:35 CET)! Topic: Targeted expansion of the peptide chemical space by enumeration, genetic algorithms, and machine learning. Check out the program now: https:

Don't miss the talk from Alice Capecchi at the ACS Fall 2021 meeting! It will take place on 23 August (Tomorrow Evening!) in a virtual room: [CINF] Division of Chemical Information Zoom Room 03. You can find the program here: https://acs.digitellinc.com/acs/live/21/page/

Our group member Xingguang Cai will give a poster presentation in Peptide Therapeutics Forum 2021 on 19 August! For more information about this conference check: https://ptf21.scg.ch/online-conference-information Enter the poster sessions directly: https://ptf21.scg.ch/program1/poster-session View the related paper via the link below: https:

The paper Inhibitors of human divalent metal transporters DMT1 (SLC11A2) and ZIP8 (SLC39A8) from a GDB-17 fragment library has been accepted for publication in the Journal of ChemMedChem! Solute carrier proteins (SLCs) are membrane proteins controlling fluxes across biological membranes and represent an emerging class of drug targets. Here we

Our paper Predicting enzymatic reactions with a molecular transformer (David Kreutter, Philippe Schwaller and Jean-Louis Reymond, Chem. Sci., 2021, doi:10.1039/D1SC02362D) has been chosen to be featured on the cover of the July issue of Chemical Science. The paper is available here. The use of enzymes for organic

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

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

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

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

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

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

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

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

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

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)

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

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