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Showing results for ISSN matching 1758-2946

Molecular fragments chemoinformatics

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Hubert Kuhn | Stefan Neumann | Christoph Steinbeck | Carsten Wittekindt | Achim Zielesny

https://doi.org/10.1186/1758-2946-2-s1-p14 Actions

Cheminformatics and computational chemistry in lead optimisation

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Andrew R Leach

https://doi.org/10.1186/1758-2946-3-s1-o5 Actions

Structure and thermodynamics of nonaqueous solvation by integral equation theory

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Roland Frach | Jochen Heil | Stefan M Kast

https://doi.org/10.1186/1758-2946-4-s1-p6 Actions

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus

JOURNAL ARTICLE published December 2014 in Journal of Cheminformatics

Authors: George Papadatos | Gerard JP van Westen | Samuel Croset | Rita Santos | Simone Trubian | John P Overington

https://doi.org/10.1186/s13321-014-0040-8 Actions

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

Consistency of systematic chemical identifiers within and between small-molecule databases

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Saber A Akhondi | Jan A Kors | Sorel Muresan

https://doi.org/10.1186/1758-2946-4-35 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
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