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Showing results for ISSN matching 1758-2946

Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pKa and enantiomeric excess of alkylation reactions

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Jochen Heil | Roland Frach | Stefan M Kast

https://doi.org/10.1186/1758-2946-4-s1-o9 Actions

SIA: a scalable interoperable annotation server for biomedical named entities

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Research funded by Bundesministerium für Bildung und Forschung (01IS14013E) | Bundesministerium für Wirtschaft und Energie (01MD16011F,01MD15007B)

Authors: Johannes Kirschnick | Philippe Thomas | Roland Roller | Leonhard Hennig

https://doi.org/10.1186/s13321-018-0319-2 Actions

Experimental validation of in silico target predictions on synergistic protein targets

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Isidro Cortes-Ciriano | Alexios Koutsoukas | Olga Abian | Andreas Bender | Adrian Velazquez-Campoy

https://doi.org/10.1186/1758-2946-5-s1-p31 Actions

Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Kai Stueckenschneider | Achim Zielesny | Gerhard Schembecker

https://doi.org/10.1186/1758-2946-4-s1-p38 Actions

Backbone flexibility controls the activity and specificity of a protein-protein interface – specificity in snake venom metalloproteases (SVMPs)

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Hannes G Wallnoefer | Torsten Lingott | José María Gutiérrez | Irmgard Merfort | Klaus R Liedl

https://doi.org/10.1186/1758-2946-3-s1-o22 Actions

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

Estimation of acute oral toxicity in rat using local lazy learning

JOURNAL ARTICLE published December 2014 in Journal of Cheminformatics

Authors: Jing Lu | Jianlong Peng | Jinan Wang | Qiancheng Shen | Yi Bi | Likun Gong | Mingyue Zheng | Xiaomin Luo | Weiliang Zhu | Hualiang Jiang | Kaixian Chen

https://doi.org/10.1186/1758-2946-6-26 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

Ligand-side tautomer enumeration and scoring for structure-based drug-design

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Thomas Seidel | G Wolber

https://doi.org/10.1186/1758-2946-2-s1-p32 Actions

Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Sergii Novotarskyi | Iurii Sushko | Robert Koerner | Igor V Tetko

https://doi.org/10.1186/1758-2946-5-s1-p23 Actions

Correction to: Pharmacological affinity fingerprints derived from bioactivity data for the identification of designer drugs

JOURNAL ARTICLE published December 2022 in Journal of Cheminformatics

Authors: Kedan He

https://doi.org/10.1186/s13321-022-00625-4 Actions

Hit series selection in noisy HTS data: clustering techniques, statistical tests and data visualisations

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Christoph Müller | Daniel Ormsby | Isabella Feierberg | Ola Engkvist | Christian Tyrchan | Michael J Hartshorn

https://doi.org/10.1186/1758-2946-6-s1-p27 Actions

Efficient mining of protein kinase structural data

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Stephen Maginn | Andrew Henry | Paul Labute | Johannes Maier | Nels Thorsteinson

https://doi.org/10.1186/1758-2946-5-s1-p16 Actions

An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Patrick McCarren | Clayton Springer | Lewis Whitehead

https://doi.org/10.1186/1758-2946-3-51 Actions

LICSS - a chemical spreadsheet in microsoft excel

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Kevin R Lawson | Jonty Lawson

https://doi.org/10.1186/1758-2946-4-3 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

Predicting the mechanism of phospholipidosis

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Robert Lowe | Hamse Y Mussa | Florian Nigsch | Robert C Glen | John BO Mitchell

https://doi.org/10.1186/1758-2946-4-2 Actions

Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta

JOURNAL ARTICLE published 29 November 2023 in Journal of Cheminformatics

Research funded by Agence Nationale de la Recherche (ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023,ANR-20-CE-23-0023)

Authors: Etienne Lehembre | Johanna Giovannini | Damien Geslin | Alban Lepailleur | Jean-Luc Lamotte | David Auber | Abdelkader Ouali | Bruno Cremilleux | Albrecht Zimmermann | Bertrand Cuissart | Ronan Bureau

https://doi.org/10.1186/s13321-023-00782-0 Actions

Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics

Authors: Joel Wahl | Joel Freyss | Modest von Korff | Thomas Sander

https://doi.org/10.1186/s13321-019-0371-6 Actions
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