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Showing results for ISSN matching 1758-2946

Three stories about the conduct of science: Past, future, and present

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Cameron Neylon

https://doi.org/10.1186/1758-2946-3-35 Actions

Kernel density estimation of CSD distributions - an application to knowledge based molecular optimisation

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Patrick McCabe | Oliver Korb | Jason Cole | Robin Taylor

https://doi.org/10.1186/1758-2946-6-s1-p10 Actions

Mechanistic DFT studies – helicate-type complexes with different alcylic spacers

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Verena Gossen | Gerhard Raabe | Markus Albrecht

https://doi.org/10.1186/1758-2946-4-s1-p9 Actions

Computer-aided studies of molecular structure-comparison of measured and computed ECD spectra

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Richard Moha | Verena Gossen

https://doi.org/10.1186/1758-2946-4-s1-p27 Actions

Interaction studies of Alzheimer's Cathepsin B protein with inhibitors in presence and absence of water

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Nitin Chitranshi | Pushpendra K Tripathi | Prahlad K Seth

https://doi.org/10.1186/1758-2946-6-s1-p23 Actions

Computer-guided discovery of epigenetics drugs: molecular modeling and identification of inhibitors of DNMT1

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Jakyung Yoo | José L Medina-Franco

https://doi.org/10.1186/1758-2946-4-s1-p25 Actions

CWM global search - an internet search engine for the chemist

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Alexander Kos | H-J Himmler

https://doi.org/10.1186/1758-2946-2-s1-p1 Actions

Revisiting the dataflow principle for chemical information processing

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Wolf D Ihlenfeldt

https://doi.org/10.1186/1758-2946-4-s1-p15 Actions

Where are the boundaries? Automated pocket detection for druggability studies

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Andrea Volkamer | T Grombacher | Matthias Rarey

https://doi.org/10.1186/1758-2946-2-s1-p11 Actions

ChemTables: a dataset for semantic classification on tables in chemical patents

JOURNAL ARTICLE published December 2021 in Journal of Cheminformatics

Research funded by Australian Research Council (LP160101469)

Authors: Zenan Zhai | Christian Druckenbrodt | Camilo Thorne | Saber A. Akhondi | Dat Quoc Nguyen | Trevor Cohn | Karin Verspoor

https://doi.org/10.1186/s13321-021-00568-2 Actions

Adoption of the Citation Typing Ontology by the Journal of Cheminformatics

JOURNAL ARTICLE published December 2020 in Journal of Cheminformatics

Authors: Egon Willighagen

https://doi.org/10.1186/s13321-020-00448-1 Actions

RetroRanker: leveraging reaction changes to improve retrosynthesis prediction through re-ranking

JOURNAL ARTICLE published 8 June 2023 in Journal of Cheminformatics

Authors: Junren Li | Lei Fang | Jian-Guang Lou

https://doi.org/10.1186/s13321-023-00727-7 Actions

Identifying new topoisomerase II poison scaffolds by combining publicly available toxicity data and 2D/3D-based virtual screening

JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics

Research funded by Austrian Research Fund (SFB35) | Magyar Tudományos Akadémia (PD-041/2015,Momentum LP-2010-003/2015) | Nemzeti Kutatási, Fejlesztési és Innovációs Hivatal (PD124467,K115698) | European Research Council (260572)

Authors: Anna Lovrics | Veronika F. S. Pape | Dániel Szisz | Adrián Kalászi | Petra Heffeter | Csaba Magyar | Gergely Szakács

https://doi.org/10.1186/s13321-019-0390-3 Actions

In silico identification of novel PKC βII inhibitors: ligand and receptor based pharmacophore modeling, virtual screening, and molecular dynamics study

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Baljinder K Grewal | ME Sobhia

https://doi.org/10.1186/1758-2946-4-s1-p45 Actions

Review of “Statistical Modelling of Molecular Descriptors in QSAR/QSPR” by Matthias Dehmer, Kurt Varmuza, and Danail Bonchev

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Alexandru T Balaban

https://doi.org/10.1186/1758-2946-4-36 Actions

Targeting protein-protein interactions using methods of cheminformatics

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Art Cherkasov

https://doi.org/10.1186/1758-2946-4-s1-p3 Actions

chemf: A purely functional chemistry toolkit

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Stefan Höck | Rainer Riedl

https://doi.org/10.1186/1758-2946-4-38 Actions

jsMolEditor: an open source molecule editor for the next generation web

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: L Duan

https://doi.org/10.1186/1758-2946-2-s1-p3 Actions

A new topological descriptor for water network structure

JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics

Research funded by Engineering and Physical Sciences Research Council (EP/N014189/1,EP/L015722/1) | European Research Council (DLV-759187)

Authors: Lee Steinberg | John Russo | Jeremy Frey

https://doi.org/10.1186/s13321-019-0369-0 Actions

Novel applications of Machine Learning in cheminformatics

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Authors: Ola Spjuth

https://doi.org/10.1186/s13321-018-0301-z Actions
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