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Showing results for ISSN matching 1758-2946

The influence of training actives/inactives ratio on machine learning performance

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Rafał Kurczab | Sabina Smusz | Andrzej J Bojarski

https://doi.org/10.1186/1758-2946-5-s1-p30 Actions

Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures

JOURNAL ARTICLE published 14 March 2024 in Journal of Cheminformatics

Research funded by Engineering and Physical Sciences Research Council (EP/N509711/1)

Authors: Anna Carbery | Martin Buttenschoen | Rachael Skyner | Frank von Delft | Charlotte M. Deane

https://doi.org/10.1186/s13321-024-00821-4 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

FAIR chemical structures in the Journal of Cheminformatics

JOURNAL ARTICLE published December 2021 in Journal of Cheminformatics

Research funded by Fonds National de la Recherche Luxembourg (A18/BM/12341006) | U.S. National Library of Medicine (Intramural Research Program)

Authors: Emma L. Schymanski | Evan E. Bolton

https://doi.org/10.1186/s13321-021-00520-4 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

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

MORTAR: a rich client application for in silico molecule fragmentation

JOURNAL ARTICLE published 2 January 2023 in Journal of Cheminformatics

Authors: Felix Bänsch | Jonas Schaub | Betül Sevindik | Samuel Behr | Julian Zander | Christoph Steinbeck | Achim Zielesny

https://doi.org/10.1186/s13321-022-00674-9 Actions

SiteBinder – an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: David Sehnal | Radka Svobodová Vařeková | Heinrich J Huber | Stanislav Geidl | Crina-Maria Ionescu | Michaela Wimmerová | Jaroslav Koča

https://doi.org/10.1186/1758-2946-4-s1-p59 Actions

Statistical filtering for NMR based structure generation

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Jochen Junker

https://doi.org/10.1186/1758-2946-3-31 Actions

DPRESS: Localizing estimates of predictive uncertainty

JOURNAL ARTICLE published December 2009 in Journal of Cheminformatics

Authors: Robert D Clark

https://doi.org/10.1186/1758-2946-1-11 Actions
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