Reymond Research Group

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

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

The research article SMILES-based deep generative scaffold decorator for de-novo drug design has just been published by the Journal of Cheminformatics. This work results from a cooperation between AstraZeneca and the Reymond group. Molecular generative models trained with small sets of molecules represented as SMILES strings can generate large regions

The paper ‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space just got accepted for publication in the Journal of Medicinal Chemistry. Ring systems in pharmaceuticals, agrochemicals and dyes are ubiquitous chemical motifs. Whilst the synthesis of common ring systems is well described, and novel ring

The research article The Generated Databases (GDBs) as a Source of 3D-shaped Building Blocks for Use in Medicinal Chemistry and Drug Discovery was recently published in CHIMIA. Drug discovery is in constant need of new molecules to develop drugs addressing unmet medical needs. To assess the chemical space available for

Prof. Jean-Louis Reymond is awarded with the prestigious ERC Advanced Grant. By this means, the European Research Council supports his research projects with 2,5 million Euro over 5 years. Congratulations! Read more in the official media release.

The paper Structure and mechanism of the ER-based glucosyltransferase ALG6 has been published in Nature. In eukaryotic protein N-glycosylation, a series of glycosyltransferases catalyse the biosynthesis of a dolichylpyrophosphate-linked oligosaccharide before its transfer onto acceptor proteins1. The final seven steps occur in the lumen of the endoplasmic reticulum (ER) and

The Article Adaptive and mutational responses to peptide dendrimer antimicrobials in Pseudomonas aeruginosa was published in Antimicrobial Agents and Chemotherapy. Colistin (polymyxin E) is a last resort antibiotic against multidrug-resistant isolates of Pseudomonas aeruginosa. However, the nephro-toxicity of colistin limits its use, spurring the interest in novel antimicrobial peptides (AMP)

The paper ChEMBL-Likeness Score and Database GDBChEMBL has been published in the Frontiers in Chemistry. The generated database GDB17 enumerates 166.4 billion molecules up to 17 atoms of C, N, O, S and halogens following simple rules of chemical stability and synthetic feasibility. However, most molecules in GDB17 are

The paper Populating Chemical Space with Peptides Using a Genetic Algorithm has been published in the Journal of Chemical Information and Modeling In drug discovery, one uses chemical space as a concept to organize molecules according to their structures and properties. One often would like to generate new possible molecules

The review Exploring Chemical Space with Machine Learning was recently published in Chimia. Chemical space is a concept to organize molecular diversity by postulating that different molecules occupy different regions of a mathematical space where the position of each molecule is defined by its properties. Our aim is to develop

The paper Mechanistic basis of the inhibition of SLC11/NRAMP-mediated metal ion transport by bis-isothiourea substituted compounds has just been accepted by eLife. In humans, the divalent metal-ion transporter-1 (DMT1) mediates the transport of ferrous iron across the apical membrane of enterocytes. Hence, its inhibition could be beneficial for the

Kris Meier has won the Best Oral Presentation Award at the SCS Fall Meeting 2019 in the category Medicinal Chemistry.

The cover picture (Mol. Inf. 8‐9/2019) shows a 3D‐map of GDBMedChem, containing 10 million drug‐like molecules selected from the generated database GDB17 by applying medicinal chemistry rules, projected from the 42‐dimensional MQN chemical space and color‐coded by the number of ring atoms per molecule.