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Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Noel M O'Boyle | Rajarshi Guha | Egon L Willighagen | Samuel E Adams | Jonathan Alvarsson | Jean-Claude Bradley | Igor V Filippov | Robert M Hanson | Marcus D Hanwell | Geoffrey R Hutchison | Craig A James | Nina Jeliazkova | Andrew SID Lang | Karol M Langner | David C Lonie | Daniel M Lowe | Jérôme Pansanel | Dmitry Pavlov | Ola Spjuth | Christoph Steinbeck | Adam L Tenderholt | Kevin J Theisen | Peter Murray-Rust

https://doi.org/10.1186/1758-2946-3-37 Actions

Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Authors: María Jimena Martínez | Ignacio Ponzoni | Mónica F Díaz | Gustavo E Vazquez | Axel J Soto

https://doi.org/10.1186/s13321-015-0092-4 Actions

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

MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Research funded by National Science Foundation (MCB-1153357) | National Science Foundation (MCB-1153413) | National Science Foundation (MCB-1153491) | National Institutes of Health (U24 DK097154)

Authors: James G Jeffryes | Ricardo L Colastani | Mona Elbadawi-Sidhu | Tobias Kind | Thomas D Niehaus | Linda J Broadbelt | Andrew D Hanson | Oliver Fiehn | Keith E J Tyo | Christopher S Henry

https://doi.org/10.1186/s13321-015-0087-1 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

ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Research funded by National Science Foundation of China (21575128) | National Natural Science Foundation of China (81302679) | Special Program for National Basic Work on Science and Technology (2015FY111400)

Authors: Tailong Lei | Youyong Li | Yunlong Song | Dan Li | Huiyong Sun | Tingjun Hou

https://doi.org/10.1186/s13321-016-0117-7 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
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