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Showing results for ISSN matching 1758-2946

Novel pharmacological maps of protein lysine methyltransferases: key for target deorphanization

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Authors: Obdulia Rabal | Andrea Castellar | Julen Oyarzabal

https://doi.org/10.1186/s13321-018-0288-5 Actions

Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing

JOURNAL ARTICLE published December 2014 in Journal of Cheminformatics

Authors: Julien C Thibault | Daniel R Roe | Julio C Facelli | Thomas E Cheatham

https://doi.org/10.1186/1758-2946-6-4 Actions

Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases

JOURNAL ARTICLE published December 2013 in Journal of Cheminformatics

Authors: Shardul Paricharak | Tom Klenka | Martin Augustin | Umesh A Patel | Andreas Bender

https://doi.org/10.1186/1758-2946-5-49 Actions

Discriminating agonist and antagonist ligands of the nuclear receptors using 3D-pharmacophores

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Authors: Nathalie Lagarde | Solenne Delahaye | Jean-François Zagury | Matthieu Montes

https://doi.org/10.1186/s13321-016-0154-2 Actions

Software platform virtualization in chemistry research and university teaching

JOURNAL ARTICLE published December 2009 in Journal of Cheminformatics

Authors: Tobias Kind | Tim Leamy | Julie A Leary | Oliver Fiehn

https://doi.org/10.1186/1758-2946-1-18 Actions

PARADOCKS – a framework for molecular docking

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: M Pippel | R Meier | W Sippl

https://doi.org/10.1186/1758-2946-3-s1-p35 Actions

Hand in the snow

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Colleen Fitzpatrick

https://doi.org/10.1186/1758-2946-3-s1-o1 Actions

Chemoinformatics in drug development

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Colin R Groom

https://doi.org/10.1186/1758-2946-4-s1-o5 Actions

The GMX-Plugin for the CELLmicrocosmos MembraneEditor

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Sebastian Rubert | Christian Gamroth | André J Heissmann | Gunther Lukat | Ralf Rotzoll | Alexander Schäfer | Jens Krüger | Björn Sommer

https://doi.org/10.1186/1758-2946-4-s1-p49 Actions

Homology modelling of metabotropic glutamate receptor 2

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: S Mordalski | T Kosciolek | A Ravna | I Sylte | AJ Bojarski

https://doi.org/10.1186/1758-2946-3-s1-p40 Actions

OrChem

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Mark Rijnbeek

https://doi.org/10.1186/1758-2946-2-s1-f3 Actions

Go with the flow: de-orphaning focused combinatorial libraries

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Michael Reutlinger | Tiago Rodrigues | Petra Schneider | Gisbert Schneider

https://doi.org/10.1186/1758-2946-6-s1-p49 Actions

QSPR designer – employ your own descriptors in the automated QSAR modeling process

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Ondřej Skřehota | Radka Svobodová Vařeková | Stanislav Geidl | Michal Kudera | David Sehnal | Crina-Maria Ionescu | Jan Žídek | Jaroslav Koča

https://doi.org/10.1186/1758-2946-4-s1-p37 Actions

Impact of binding site waters on inhibitor design: contemplating a novel inverse binding mode of indirubin derivatives in DYRK kinases

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Daniel Cappel | Vassilios Myrianthopoulos | Emmanuel Mikros | Woody Sherman

https://doi.org/10.1186/1758-2946-6-s1-p6 Actions

Get the best from substructure mining

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Jeroen Kazius

https://doi.org/10.1186/1758-2946-2-s1-p51 Actions

Reliable estimation of externally validated prediction errors for QSAR models

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Désirée Baumann | Knut Baumann

https://doi.org/10.1186/1758-2946-5-s1-p33 Actions

Scaffold analysis of PubChem database as background for hierarchical scaffold-based visualization

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Research funded by Grantová Agentura České Republiky (14-29032P)

Authors: Jakub Velkoborsky | David Hoksza

https://doi.org/10.1186/s13321-016-0186-7 Actions

The assessment of computationally derived protein ensembles in protein-ligand docking

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Barbara Sander | Oliver Korb | Jason Cole | Jonathan W Essex

https://doi.org/10.1186/1758-2946-4-s1-p34 Actions

Ion permeation through neuronal nAChR ion channel

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Jens Krüger | G Fels

https://doi.org/10.1186/1758-2946-2-s1-o23 Actions

9th German Conference on Chemoinformatics

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Uli Fechner

https://doi.org/10.1186/1758-2946-6-s1-i1 Actions
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