Natural products are the single most important resource for drug leads. In a recent study published in the Journal of Chemical Information and...
In an Editorial published in Future Medicinal Chemistry, Conrad Stork and Johannes Kirchmair discuss computational methods that can assist in the...
We are happy to announce the next release of our ProteinsPlus web server. One of the...
At the Noordwijkerhout ICCS conference, we presented one of our most recent developments...
Nils-Ole Friedrich, Méliné Simsir and Johannes Kirchmair from the Junior Research Group for Applied Cheminformatics and Molecular Design have...
Prof. Kirchmair has been appointed Visiting Professor at the University of Vienna, Department of Pharmacy. In the summer semester of 2018 he will be...
False-positive assay signals triggered by badly behaving compounds continue to pose a major challenge to experimental screening. A free web service...
Three-dimensional approaches in computer-aided molecular design such as ligand docking, pharmacophore modeling and 3D QSAR rely on the accurate...
X-ray crystallography is the backbone of modern, structure-based molecular drug design. While protein structures are easily accessible via the PDB and...
A recently published article by Ya Chen, Christina de Bruyn Kops and Johannes Kirchmair reviews 25 virtual and 31 physical natural product libraries...
ProteinsPlus is a web service established at the ZBH in 2016 and now part of denbi - the German Network for Bioinformatics Infrastructure. The web...
This publication reports on the development of new in silico models for the prediction of metabolically labile atom positions ("sites of metabolism")...
In this publication, an extensive evaluation of hydrogen bond interaction geometries within protein-ligand complexes is presented. Based on the vast...
In this publication, mutational effects in protein complexes are predicted using the HYDE scoring function. Additionally, an extensive evaluation...
Proteinochromismus bezeichnet den Einfluss des Proteingerüst auf die Lichtabsorption durch Liganden und aktive Zentren. Diese Prozesse spielen eine...
mRAISE is a tool for ligand-based virtual screening based on the RAISE (=RApid Index-based Screening Engine) technology. The triangle-descriptor...
During his PhD Stefan developed a series of tools enabling the automated generation of large protein structure ensembles including fast structure...
This article by Stefan Bietz and Matthias Rarey introduces ASCONA, a new software for the detection and the alignment of active site conformations.
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Molekülen in Sets können nun beliebige Eigenschaften aus SD Dateien zugeordnet werden. Ein neues clustering erlaubt es Moleküle nach diesen...
In dieser Veröffentlichung aus den Arbeitskreisen Kirchmair und Rarey wird ein neues Verfahren zur vollautomatischen Extraktion hoch-qualitativer...
