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.
Read more...
Tags: Publications
The paper Randomized SMILES Strings Improve the Quality of Molecular Generative Models has been published by the Journal of Cheminformatics. Recurrent Neural Networks (RNNs) trained with a set of molecules represented as unique (canonical) SMILES strings, have shown the capacity to create
Read more...
Tags: Publications
The paper Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain has just been accepted by Chemical Science. Computer Assisted Synthesis Planning (CASP) has gained considerable interest as of late. Herein we investigate a
Read more...
Tags: Publications
The paper Fluorescence Imaging of Bacterial Killing by Antimicrobial Peptide Dendrimer G3KL has just been accepted by ACS Infectious Diseases. We recently discovered that peptide dendrimers such as G3KL ((KL)8(KKL)4(KKL)2KKL, K = branching L-lysine) exert strong activity against
Read more...
Kris Meier has won the Best Oral Presentation Award at the SCS Fall Meeting 2019 in the category Medicinal Chemistry.
Read more...
The cover picture 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
Read more...
Tags: Publications
The preprint Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees has been posted to ChemRxiv. Here, we introduce a new data visualization and exploration method, TMAP (tree-map), which exploits locality sensitive hashing, Kruskal’s minimum-spanning-tree algorithm, and a multilevel
Read more...
Tags: Publications
The paper X‐Ray Crystal Structure of a Second Generation Peptide Dendrimer in Complex with Pseudomonas aeruginosa Lectin LecB has been published by Helvetica Chimica Acta. Dendrimers are regularly branched molecular trees which are notoriously difficult to crystallize. Herein we report the
Read more...
Tags: Publications
The paper Stereoselective pH Responsive Peptide Dendrimers for siRNA Transfection has been published by Bioconjugate Chemistry. Transfecting nucleic acids into cells is an essential procedure in biological research usually performed using nonviral transfection reagents. Unfortunately, most transfection reagents have polymeric or undisclosed
Read more...