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Automated simultaneous assignment of bond orders and formal charges

JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics

Research funded by Marsden Fund (13-MAU-039) | Rutherford Discovery Fellowship (15-MAU-001)

Authors: Ivan D. Welsh | Jane R. Allison

https://doi.org/10.1186/s13321-019-0340-0 Actions

Bioisosteric similarity of drugs in virtual screening

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Michael C Hutter | Markus Krier

https://doi.org/10.1186/1758-2946-2-s1-p18 Actions

5th German Conference on Chemoinformatics: 23. CIC-Workshop. November 8-10, 2009, Goslar, Germany

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Frank Oellien | Uli Fechner | Thomas Engel

https://doi.org/10.1186/1758-2946-2-s1-a1 Actions

Semantic physical science

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Peter Murray-Rust | Henry S Rzepa

https://doi.org/10.1186/1758-2946-4-14 Actions

Effects of using structured templates for recalling chemistry experiments

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Authors: Cerys Willoughby | Thomas A. Logothetis | Jeremy G. Frey

https://doi.org/10.1186/s13321-016-0118-6 Actions

GlyLES: Grammar-based Parsing of Glycans from IUPAC-condensed to SMILES

JOURNAL ARTICLE published 23 March 2023 in Journal of Cheminformatics

Authors: Roman Joeres | Daniel Bojar | Olga V. Kalinina

https://doi.org/10.1186/s13321-023-00704-0 Actions

Virtual screening of bioassay data

JOURNAL ARTICLE published December 2009 in Journal of Cheminformatics

Authors: Amanda C Schierz

https://doi.org/10.1186/1758-2946-1-21 Actions

Compressed graph representation for scalable molecular graph generation

JOURNAL ARTICLE published December 2020 in Journal of Cheminformatics

Research funded by National Research Foundation of Korea (NRF-2019R1A4A1024732,NRF-2020R1C1C1003232)

Authors: Youngchun Kwon | Dongseon Lee | Youn-Suk Choi | Kyoham Shin | Seokho Kang

https://doi.org/10.1186/s13321-020-00463-2 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

Prediction of the partition coefficient between air and body compartments from the chemical structure

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Stefanie Stöckl | R Kühne | R-U Ebert | G Schüürmann

https://doi.org/10.1186/1758-2946-2-s1-p9 Actions

Next generation community assessment of biomedical entity recognition web servers: metrics, performance, interoperability aspects of BeCalm

JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics

Research funded by Consellería de Cultura, Educación e Ordenación Universitaria, Xunta de Galicia (ED431C2018/55-GRC) | H2020 European Institute of Innovation and Technology (654021 (OpenMinTeD)) | Plan for the Advancement of Language Technology (Encomienda MINETAD-CNIO) | Portuguese Foundation for Science and Technology (UID/BIO/04469/2013,COMPETE 2020 (POCI-01-0145-FEDER-006684))

Authors: Martin Pérez-Pérez | Gael Pérez-Rodríguez | Aitor Blanco-Míguez | Florentino Fdez-Riverola | Alfonso Valencia | Martin Krallinger | Anália Lourenço

https://doi.org/10.1186/s13321-019-0363-6 Actions

Coarse-grained and all-atom MD simulations with Gromacs based on CELLmicrocosmos 2.2 model membranes

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: B Sommer | T Dingersen | C Gamroth | AJ Heissmann | G Lukat | R Rotzoll | S Rubert | A Schäfer | J Krüger

https://doi.org/10.1186/1758-2946-3-s1-p43 Actions

Identification of SUMO activating enzyme 1 inhibitors utilizing virtual screening approach

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Ashutosh Kumar | Akihiro Ito | Mikako Hirohama | Minoru Yoshida | Kam YJ Zhang

https://doi.org/10.1186/1758-2946-6-s1-p37 Actions

Theoretical studies on cycloaddition reactions

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Lydia Rhyman | Ponnadurai Ramasami | Luis R Domingo

https://doi.org/10.1186/1758-2946-6-s1-p2 Actions

Combining pharmacophore- and MD-based modelling for phase II metabolism prediction

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Christin Rakers | Gerhard Wolber

https://doi.org/10.1186/1758-2946-6-s1-o15 Actions

DrugScorePPI for scoring protein-protein interactions: improving a knowledge-based scoring function by atomtype-based QSAR

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Dennis M Krüger | Holger Gohlke

https://doi.org/10.1186/1758-2946-2-s1-p20 Actions

What's new in KNIME?

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Thorsten Meinl

https://doi.org/10.1186/1758-2946-4-s1-f2 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

A computational model for predicting the transport of compounds by ABCC2

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Marta Pinto | Gerhard F Ecker

https://doi.org/10.1186/1758-2946-4-s1-p53 Actions
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