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UHH>MIN-Faculty>ZBH> Research> Research Group for Computational Molecular Design

Research Group for Computational Molecular Design

Software & Server

Website BRICSBRICS describes a set of molecular fragments as well as rules on how they can be combined in order to create new molecules.


DogSiteScorer is an automated pocket detection and analysis tool which can be used for druggability assessment.

Website HYDE

HYDE is a method to estimate hydrogen bonds, dehydration and the hydrophobic effect of protein-ligand complexes.


PoseView automatically generates 2D diagrams of complexes focussing on the ligand and protein interaction pattern.

PPI Prediction Server classifies a protein-protein complex into permanent, transient or crystal artifact.

Recore can be used for the replacement of parts of molecules by geometrically fitting fragments (interactive rescaffolding).

The SMARTSviewer provides a visualization for SMARTS strings based on structure diagrams known from standard molecule visualization.

The SMARTSeditor is a graphic editing tool for generic chemical patterns which are then converted into SMARTS strings.

FTrees (Feature Trees) is a molecular descriptor enabling scaffold hopping and combinatorial searching in fragment spaces .

NAOMI is a command-line tool for the consistent conversion of common chemical file formats (SDF, SMILES, MOL2).

The Torsion Analyzer is a graphical tool for the analysis of torsion angles in small molecule conformations.


The ChemBioNavigator can be used to visualize the chemical and biological space of a set of small molecules.

Mona is an interactive tool that can be used to prepare and visualize small-molecule datasets of up to hundreds of thousands of molecules.

The SMARTS Dataset contains several hundred chemical patterns and matching molecules for the evaluation and benchmarking of substructure matching algorithms.

ProToss is a fully automated hydrogen prediction tool for protein-ligand complexes.


RAISE is a rapid index-based screening engine enabling highly efficient screening of large amounts of data.

| Last change: 09 October 2017
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