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
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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
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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
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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.
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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
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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,
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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
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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
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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
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