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Showing results for ISSN matching 1758-2946

Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Authors: Tamer M Ibrahim | Matthias R Bauer | Frank M Boeckler

https://doi.org/10.1186/s13321-015-0074-6 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

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

Representation and searching of biomolecules

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Joeseph L Durant | WL Chen | BD Christie | DL Grier | BA Leland | JG Nourse

https://doi.org/10.1186/1758-2946-2-s1-o4 Actions

Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Jens Kunze | Nickolay Todoroff | Tiago Rodrigues | Petra Schneider | Gisbert Schneider

https://doi.org/10.1186/1758-2946-6-s1-p48 Actions

Toxicological knowledge discovery by mining emerging patterns from toxicity data

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Richard Sherhod | Valerie J Gillet | Thierry Hanser | Philip N Judson | Jonathan D Vessey

https://doi.org/10.1186/1758-2946-5-s1-o9 Actions

The influence of hashed fingerprints density on the machine learning methods performance

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Sabina Smusz | Rafał Kurczab | Andrzej J Bojarski

https://doi.org/10.1186/1758-2946-5-s1-p25 Actions

The pipelined metabolite identification based on MS fragmentation

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Miguel Rojas-Cherto | PT Kasper | Peironcely Julio E | T Reijmers | RJ Vreeken | T Hankemeier

https://doi.org/10.1186/1758-2946-2-s1-p53 Actions

Postprocessing of molecular docking poses using binding free energy calculations

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Kanin Wichapong | Wolfgang Sippl

https://doi.org/10.1186/1758-2946-4-s1-p42 Actions

Recent and current developments in handling Markush structures from chemical patents

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: John M Barnard | Geoff M Downs

https://doi.org/10.1186/1758-2946-4-s1-o18 Actions

Reply to “Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery”

JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics

Research funded by FP7 Health (602156) | Horizon 2020 Framework Programme (654248) | Wellcome Trust (WT104104/Z/14/Z)

Authors: Nicolas Bosc | Francis Atkinson | Eloy Félix | Anna Gaulton | Anne Hersey | Andrew R. Leach

https://doi.org/10.1186/s13321-019-0388-x Actions

Classification of CYP450 1A2 inhibitors using PubChem data

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Sergii Novotarskyi | Iurii Sushko | R Körner | AK Pandey | Igor Tetko

https://doi.org/10.1186/1758-2946-2-s1-p40 Actions

InChI: connecting and navigating chemistry

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Antony J Williams

https://doi.org/10.1186/1758-2946-4-33 Actions

InChI: a user’s perspective

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Steven M Bachrach

https://doi.org/10.1186/1758-2946-4-34 Actions

The membrane bound aromatic p-hydroxybenzoic acid oligoprenyltransferase (UbiA) - how iterative improvements lead to a realistic structure that offers new insights into functional aspects of prenyl transferases and terpene synthases

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: W Brandt | J Kufka | D Schulze | E Schulze | F Rausch | L Wessjohann

https://doi.org/10.1186/1758-2946-2-s1-o20 Actions

Application of a chemical reactivity database to predict toxicity for reactive mechanisms

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: JAH Schwöbel | JC Madden | MTD Cronin

https://doi.org/10.1186/1758-2946-3-s1-p18 Actions
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