The paper Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks has been published by the Journal of Chemical Information and Modeling. Several recent reports have shown that long short-term memory generative neural networks (LSTM) of the type used for grammar
Read more...

The paper Mapping the Azolog Space Enables the Optical Control of New Biological Targets has been published by ACS Central Science. Photopharmacology relies on molecules that change their biological activity upon irradiation. Many of these are derived from known drugs by replacing
Read more...

The paper Exploring the GDB-13 chemical space using deep generative models has been published by the Journal of Cheminformatics. Recent applications of recurrent neural networks (RNN) enable training models that sample the chemical space. In this study we train RNN with molecular
Read more...

The paper PubChem and ChEMBL beyond Lipinski has been published by Molecular Informatics. Seven million of the currently 94 million entries in the PubChem database break at least one of the four Lipinski constraints for oral bioavailability, 183,185 of which are
Read more...

The paper X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes has been published by ACS Chemical Biology. Herein, we report X-ray crystal structures of 11–13 residue antimicrobial peptides (AMPs) active against Pseudomonas aeruginosa as complexes of
Read more...

The paper Antimicrobial Peptide Dendrimer Chimera has been accepted by Helvetica Chimica Acta. Abstract We recently reported the discovery of an antimicrobial peptide dendrimers (AMPDs) acting by a membrane disruptive mechanism against multidrug resistant pathogenic bacteria. Here we combined amino acid sequence
Read more...

The paper Optimizing TRPM4 inhibitors in the MHFP6 chemical space has been published by the European Journal of Medicinal Chemistry. We recently reported 4-chloro-2-(2-chlorophenoxy)acetamido)benzoic acid (CBA) as the first potent inhibitor of TRPM4, a cation channel implicated in cardiac
Read more...

The paper A probabilistic molecular fingerprint for big data settings has been published by the Journal of Cheminformatics. Background Among the various molecular fingerprints available to describe small organic molecules, extended connectivity fingerprint, up to four bonds (ECFP4) performs best in benchmarking
Read more...

The paper The Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning has been accepted for publication by the Journal of Chemical Information and Modeling. Abstract Here we report PPB2 as a target prediction tool assigning targets to a query
Read more...