Metadata Search Funding Data Link References Status API Help
Facet browsing currently unavailable
Page 4 of 1439 results
Sort by: relevance publication year
Showing results for ISSN matching 1758-2946

Quantifying the shifts in physicochemical property space introduced by the metabolism of small organic molecules

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Johannes Kirchmair | Andrew Howlett | Julio Peironcely | Daniel S Murrell | Mark Williamson | Samuel E Adams | Thomas Hankemeier | Leo van Buren | Guus Duchateau | Werner Klaffke | Robert C Glen

https://doi.org/10.1186/1758-2946-5-s1-o12 Actions

NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Research funded by Ministry of Education, Youth and Sports of the Czech Republic (LQ1601)

Authors: Tomáš Raček | Jana Pazúriková | Radka Svobodová Vařeková | Stanislav Geidl | Aleš Křenek | Francesco Luca Falginella | Vladimír Horský | Václav Hejret | Jaroslav Koča

https://doi.org/10.1186/s13321-016-0171-1 Actions

Making SharePoint® Chemically Aware™

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Kartik Tallapragada | Joseph Chewning | David Kombo | Beverly Ludwick

https://doi.org/10.1186/1758-2946-4-1 Actions

Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics’ Scientific Contribution Statement

JOURNAL ARTICLE published 15 January 2024 in Journal of Cheminformatics

Authors: Barbara Zdrazil | Rajarshi Guha | Karina Martinez-Mayorga | Nina Jeliazkova

https://doi.org/10.1186/s13321-023-00798-6 Actions

Algorithm-supported, mass and sequence diversity-oriented random peptide library design

JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics

Research funded by European Fund for Regional Development FEDER (BIO 2016-75327-R,RTC-2015-4336-1) | European Fund for Regional Development FEDER (PCIN-2015-052) | FP7 People: Marie-Curie Actions (IRBPostPro2.0 600404) | University of Rijeka (18.10.2.1.01.) | Generalitat de Catalunya (XRB and 2014SGR-521)

Authors: Daniela Kalafatovic | Goran Mauša | Toni Todorovski | Ernest Giralt

https://doi.org/10.1186/s13321-019-0347-6 Actions

Computational chemistry in pharmaceutical research – where do we stand after 25 years?

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Herbert Köppen

https://doi.org/10.1186/1758-2946-4-s1-o19 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

Status of the InChI algorithm and InChI trust

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Stephen Heller

https://doi.org/10.1186/1758-2946-4-s1-p13 Actions

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

Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Research funded by Deutsche Forschungsgemeinschaft (BR1750/34-1)

Authors: Serhii Kotov | Pierre Tremouilhac | Nicole Jung | Stefan Bräse

https://doi.org/10.1186/s13321-018-0292-9 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
Feedback: support@crossref.org