News

PubChem and ChEMBL beyond Lipinski

Tags: Publications

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...

Antimicrobial Peptide Dendrimer Chimera

Tags: Publications

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...

A probabilistic molecular fingerprint for big data settings

Tags: Publications

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...