News (2017)9 October 2017|New PaperMolecular Modelers Should Know Their Electron DensityX-ray crystallography is the backbone of modern, structure-based molecular drug design. While protein structures are easily accessible via the PDB and...1 September 2017|SoftwareProteinsPlus: Protein Structure Analysis for EveryoneProteinsPlus is a web service established at the ZBH in 2016 and now part of denbi - the German Network for Bioinformatics Infrastructure. The web...12 May 2017|New PaperLarge-Scale Analysis of Hydrogen Bond Interaction Patterns in Protein–Ligand InterfacesIn this publication, an extensive evaluation of hydrogen bond interaction geometries within protein-ligand complexes is presented. Based on the vast...9 May 2017|New PaperPrediction of protein mutation effects based on dehydration and hydrogen bonding – A large-scale studyIn this publication, mutational effects in protein complexes are predicted using the HYDE scoring function. Additionally, an extensive evaluation...5 April 2017|ZBH NewsReview of Proteinochromism Modeling in Computational ChemistryProteinochromismus bezeichnet den Einfluss des Proteingerüst auf die Lichtabsorption durch Liganden und aktive Zentren. Diese Prozesse spielen eine...1 March 2017|SoftwaremRAISE: Rapid ligand-based virtual screening using the RAISE indexing of pharmacophores and shapemRAISE is a tool for ligand-based virtual screening based on the RAISE (=RApid Index-based Screening Engine) technology. The triangle-descriptor...1 March 2017|SoftwareASCONA: a new software for the detection and the alignment of active site conformationsThis article by Stefan Bietz and Matthias Rarey introduces ASCONA, a new software for the detection and the alignment of active site conformations. ...1 March 2017|AMD NewsStefan Bietz received the CIC-Award for Computational ChemistryDuring his PhD Stefan developed a series of tools enabling the automated generation of large protein structure ensembles including fast structure...1 March 2017|SoftwareEine neue Mona Version ist verfügbar!Molekülen in Sets können nun beliebige Eigenschaften aus SD Dateien zugeordnet werden. Ein neues clustering erlaubt es Moleküle nach diesen...16 February 2017|paperHigh-quality dataset of protein-bound ligand conformations and its application to benchmarking conformer ensemble generatorsIn dieser Veröffentlichung aus den Arbeitskreisen Kirchmair und Rarey wird ein neues Verfahren zur vollautomatischen Extraktion hoch-qualitativer...1 February 2017|paperEvaluation of DFT-D3 dispersion corrections for various structural benchmark sets Neues Paper: Evaluation of DFT-D3 dispersion corrections for various structural benchmark setsIn dieser Veröffentlichung wird die Erweiterung der im...30 January 2017|SoftwarePELIKAN's Maiden Flight - Geometric Searching in Protein-Ligand InterfacesWe have more than 120,000 protein structures at our fingertips, we are able to quickly access this data by all kind of keyword and sequence queries...2 January 2017|New PaperUnraveling the Ring Puzzle - An Open-Source SolutionOne of the very fundamental problems in cheminformatics is the decomposition of complex ringsystems into sets of rings. While chemists usually have a...
