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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

Explainable uncertainty quantifications for deep learning-based molecular property prediction

JOURNAL ARTICLE published 3 February 2023 in Journal of Cheminformatics

Research funded by Ministry of Science and Technology, Taiwan (111-2636-E-002-025)

Authors: Chu-I Yang | Yi-Pei Li

https://doi.org/10.1186/s13321-023-00682-3 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

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

The past, present and future of Scientific discourse

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Henry S Rzepa

https://doi.org/10.1186/1758-2946-3-46 Actions

Standards-based metadata procedures for retrieving data for display or mining utilizing persistent (data-DOI) identifiers

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Authors: Matthew J Harvey | Nicholas J Mason | Andrew McLean | Henry S Rzepa

https://doi.org/10.1186/s13321-015-0081-7 Actions

A metadata-driven approach to data repository design

JOURNAL ARTICLE published December 2017 in Journal of Cheminformatics

Authors: Matthew J. Harvey | Andrew McLean | Henry S. Rzepa

https://doi.org/10.1186/s13321-017-0190-6 Actions

Programmatic conversion of crystal structures into 3D printable files using Jmol

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Research funded by National Science Foundation (EEC-1358750)

Authors: Vincent F. Scalfani | Antony J. Williams | Valery Tkachenko | Karen Karapetyan | Alexey Pshenichnov | Robert M. Hanson | Jahred M. Liddie | Jason E. Bara

https://doi.org/10.1186/s13321-016-0181-z Actions
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