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Future technologies
free to academics

Future technologies
free to academics

PoseView

Slide poseviewer binding pocket poseviewer ligand poseviewer binding pocket interactions
For more details please consult the original scientific publications:
From Modeling to Medicinal Chemistry: Automatic Generation of Two‐Dimensional Complex Diagrams

K. Stierand, M. Rarey

Chem. Med. Chem., 2007, 2 (6), pp 853-869

Drawing the PDB: Protein−Ligand Complexes in Two Dimensions

K. Stierand, M. Rarey

ACS Med. Chem. Lett., 2010, 1 (9), pp 540-545

Download PoseView 1.1.2 for your operating system:

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Mona
For more details please consult the original scientific publication:
Mona - Interactive Manipulation of Molecule Collections.

M. Hilbig, S. Urbaczek, I. Groth, S. Heuser, M. Rarey

J. Chem. Inf., 2013, 5:38 doi:10.1186/1758-2946-5-38

Publication on the NAOMI cheminformatics framework:
NAOMI - On the almost trivial task of reading molecules from different file formats

S. Urbaczek, A. Kolodzik, J.R. Fischer, T. Lippert, S. Heuser, T. Schulz-Gasch, M. Rarey

J. Chem. Inf. Model., 2011, 51 (12), pp 3199-3207

Download Mona 2.1.3 for your operating system:

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SMARTS tools

Slide smiles scheme SMARTS pattern describing the reactive group of sulfuryl halogenides Slide smiles scheme SMARTS describing a pattern with an azo group Slide smiles scheme SMARTS pattern matching a non-aromatic nitrogen bound to an aromatic carbon Slide smiles scheme SMARTS pattern describing a reacive sulfur group Slide smiles scheme SMARTS pattern describing an aromatic ring containing a nitrogen Slide smiles scheme SMARTS pattern describing sulfur- or phosphornitride oxide Slide smiles scheme SMARTS pattern describing one form of a sulfonamide
For more details please consult the original scientific publications:
Interactive Design of generic chemical patterns

K. Schomburg, K. Wetzer, M. Rarey

Drug Discov Today, 2013 (13-14), pp 651-658

Daylight Theory Manual

C.A. James, D. Weininger

Daylight Chemical Information Systems, Inc: 27401 Los Altos, 2006

Download SMARTSeditor 2.1.0 for your operating system:

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DoGSiteScorer

Slide DogSiteScorer binding pocket DogSiteScorer binding pocket DogSiteScorer binding pocket arrow grey arrow grey DogSiteScorer binding pocket 2 DogSiteScorer binding pocket 3
For more details please consult the original scientific publications:
Combining global and local measures for structure-based druggability predictions.

A. Volkamer, D. Kuhn, T. Grombacher, F. Rippmann, M. Rarey

J. Chem. Inf. Model. 2012, 52 (2), pp 360-372

Analyzing the topology of active sites: on the prediction of pockets and subpockets.

A. Volkamer, A. Griewel, T. Grombacher, M. Rarey

J. Chem. Inf. Model., 2010, 50 (11), pp 2041-2052

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