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Showing results for ISSN matching 1758-2946

Reliable estimation of externally validated prediction errors for QSAR models

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Désirée Baumann | Knut Baumann

https://doi.org/10.1186/1758-2946-5-s1-p33 Actions

Scaffold analysis of PubChem database as background for hierarchical scaffold-based visualization

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Research funded by Grantová Agentura České Republiky (14-29032P)

Authors: Jakub Velkoborsky | David Hoksza

https://doi.org/10.1186/s13321-016-0186-7 Actions

The assessment of computationally derived protein ensembles in protein-ligand docking

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Barbara Sander | Oliver Korb | Jason Cole | Jonathan W Essex

https://doi.org/10.1186/1758-2946-4-s1-p34 Actions

Ion permeation through neuronal nAChR ion channel

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Jens Krüger | G Fels

https://doi.org/10.1186/1758-2946-2-s1-o23 Actions

9th German Conference on Chemoinformatics

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Uli Fechner

https://doi.org/10.1186/1758-2946-6-s1-i1 Actions

Representation and searching of biomolecules

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Joeseph L Durant | WL Chen | BD Christie | DL Grier | BA Leland | JG Nourse

https://doi.org/10.1186/1758-2946-2-s1-o4 Actions

Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Jens Kunze | Nickolay Todoroff | Tiago Rodrigues | Petra Schneider | Gisbert Schneider

https://doi.org/10.1186/1758-2946-6-s1-p48 Actions

Toxicological knowledge discovery by mining emerging patterns from toxicity data

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Richard Sherhod | Valerie J Gillet | Thierry Hanser | Philip N Judson | Jonathan D Vessey

https://doi.org/10.1186/1758-2946-5-s1-o9 Actions

The influence of hashed fingerprints density on the machine learning methods performance

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Sabina Smusz | Rafał Kurczab | Andrzej J Bojarski

https://doi.org/10.1186/1758-2946-5-s1-p25 Actions

The pipelined metabolite identification based on MS fragmentation

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Miguel Rojas-Cherto | PT Kasper | Peironcely Julio E | T Reijmers | RJ Vreeken | T Hankemeier

https://doi.org/10.1186/1758-2946-2-s1-p53 Actions

Postprocessing of molecular docking poses using binding free energy calculations

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Kanin Wichapong | Wolfgang Sippl

https://doi.org/10.1186/1758-2946-4-s1-p42 Actions

LA-iMageS: a software for elemental distribution bioimaging using LA–ICP–MS data

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Research funded by Provincial Council of Ourense (Spain) (INOU-16-05) | Xunta de Galicia (Postdoctoral fellowship)

Authors: Hugo López-Fernández | Gustavo de S. Pessôa | Marco A. Z. Arruda | José L. Capelo-Martínez | Florentino Fdez-Riverola | Daniel Glez-Peña | Miguel Reboiro-Jato

https://doi.org/10.1186/s13321-016-0178-7 Actions

Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Authors: María Jimena Martínez | Ignacio Ponzoni | Mónica F Díaz | Gustavo E Vazquez | Axel J Soto

https://doi.org/10.1186/s13321-015-0092-4 Actions

Prediction of compound-target interaction using several artificial intelligence algorithms and comparison with a consensus-based strategy

JOURNAL ARTICLE published 7 March 2024 in Journal of Cheminformatics

Authors: Karina Jimenes-Vargas | Alejandro Pazos | Cristian R. Munteanu | Yunierkis Perez-Castillo | Eduardo Tejera

https://doi.org/10.1186/s13321-024-00816-1 Actions

DeepSA: a deep-learning driven predictor of compound synthesis accessibility

JOURNAL ARTICLE published 2 November 2023 in Journal of Cheminformatics

Research funded by Shanghai Science and Technology Development Funds (20QA1406400,20QA1406400,20QA1406400,20QA1406400) | Lingang Laboratory (LG202102-01-03,LG202102-01-03,LG202102-01-03,LG202102-01-03) | National Natural Science Foundation of China (82003654,82003654,82003654,82003654) | National Key R&D Program of China (2022YFC3400501,2022YFC3400501,2022YFC3400501,2022YFC3400501)

Authors: Shihang Wang | Lin Wang | Fenglei Li | Fang Bai

https://doi.org/10.1186/s13321-023-00771-3 Actions

The membrane bound aromatic p-hydroxybenzoic acid oligoprenyltransferase (UbiA) - how iterative improvements lead to a realistic structure that offers new insights into functional aspects of prenyl transferases and terpene synthases

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: W Brandt | J Kufka | D Schulze | E Schulze | F Rausch | L Wessjohann

https://doi.org/10.1186/1758-2946-2-s1-o20 Actions

Application of a chemical reactivity database to predict toxicity for reactive mechanisms

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: JAH Schwöbel | JC Madden | MTD Cronin

https://doi.org/10.1186/1758-2946-3-s1-p18 Actions

Meat quality prediction using Raman spectroscopy and chemometrics

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Marius Nache | Rico Scheier | Heiner Schmidt | Bernd Hitzmann

https://doi.org/10.1186/1758-2946-6-s1-p21 Actions

Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids

JOURNAL ARTICLE published December 2022 in Journal of Cheminformatics

Authors: David Ferro‑Costas | Irea Mosquera‑Lois | Antonio Fernandez‑Ramos

https://doi.org/10.1186/s13321-022-00585-9 Actions

Systematic extraction of structure-activity relationship information from biological screening data

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Mathias Wawer | L Peltason | Jürgen Bajorath

https://doi.org/10.1186/1758-2946-2-s1-p22 Actions
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