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Showing results for ISSN matching 1758-2946

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Noel M O'Boyle | Rajarshi Guha | Egon L Willighagen | Samuel E Adams | Jonathan Alvarsson | Jean-Claude Bradley | Igor V Filippov | Robert M Hanson | Marcus D Hanwell | Geoffrey R Hutchison | Craig A James | Nina Jeliazkova | Andrew SID Lang | Karol M Langner | David C Lonie | Daniel M Lowe | Jérôme Pansanel | Dmitry Pavlov | Ola Spjuth | Christoph Steinbeck | Adam L Tenderholt | Kevin J Theisen | Peter Murray-Rust

https://doi.org/10.1186/1758-2946-3-37 Actions

When drug discovery meets web search: Learning to Rank for ligand-based virtual screening

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Authors: Wei Zhang | Lijuan Ji | Yanan Chen | Kailin Tang | Haiping Wang | Ruixin Zhu | Wei Jia | Zhiwei Cao | Qi Liu

https://doi.org/10.1186/s13321-015-0052-z 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

SIME: synthetic insight-based macrolide enumerator to generate the V1B library of 1 billion macrolides

JOURNAL ARTICLE published December 2020 in Journal of Cheminformatics

Authors: Phyo Phyo Kyaw Zin | Gavin Williams | Denis Fourches

https://doi.org/10.1186/s13321-020-00427-6 Actions

An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification

JOURNAL ARTICLE published 23 November 2023 in Journal of Cheminformatics

Authors: Daniel Probst

https://doi.org/10.1186/s13321-023-00784-y Actions

One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data

JOURNAL ARTICLE published 29 October 2022 in Journal of Cheminformatics

Research funded by Agence Nationale de Recherches (2019 CE14 OCHRE)

Authors: Luca Chiesa | Esther Kellenberger

https://doi.org/10.1186/s13321-022-00654-z Actions

SkinSensDB: a curated database for skin sensitization assays

JOURNAL ARTICLE published December 2017 in Journal of Cheminformatics

Research funded by National Health Research Institutes of Taiwan (NHRI-105A1-PDCO-0316164) | Ministry of Science and Technology, Taiwan (MOST104-2221-E-037-001-MY3,MOST104-2320-B-037-032-MY2) | Kaohsiung Medical University Research Foundation (KMU-M105005) | NSYSU-KMU Joint Research Project (NSYSUKMU105-I007) | Research Center for Environmental Medicine (KMU-TP104A25)

Authors: Chia-Chi Wang | Ying-Chi Lin | Shan-Shan Wang | Chieh Shih | Yi-Hui Lin | Chun-Wei Tung

https://doi.org/10.1186/s13321-017-0194-2 Actions

CLOUD – CeMM library of unique drugs

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Patrick Markt | Gerhard Dürnberger | Jacques Colinge | Stefan Kubicek

https://doi.org/10.1186/1758-2946-4-s1-p23 Actions

vSDC: a method to improve early recognition in virtual screening when limited experimental resources are available

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Research funded by Association Instituts Carnot (FR) (ANR-11-CARN-008-01)

Authors: Ludovic Chaput | Juan Martinez-Sanz | Eric Quiniou | Pascal Rigolet | Nicolas Saettel | Liliane Mouawad

https://doi.org/10.1186/s13321-016-0112-z Actions

Finding the K best synthesis plans

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Research funded by Natur og Univers, Det Frie Forskningsr&x00E5;d (DK) (DFF-7014-00041,DFF-7014-00041,DFF-1323-00247,DFF-1323-00247) | European Cooperation in Science and Technology (CM1304) | Volkswagen Foundation (I/82719)

Authors: Rolf Fagerberg | Christoph Flamm | Rojin Kianian | Daniel Merkle | Peter F. Stadler

https://doi.org/10.1186/s13321-018-0273-z Actions

iDrug: a web-accessible and interactive drug discovery and design platform

JOURNAL ARTICLE published December 2014 in Journal of Cheminformatics

Authors: Xia Wang | Haipeng Chen | Feng Yang | Jiayu Gong | Shiliang Li | Jianfeng Pei | Xiaofeng Liu | Hualiang Jiang | Luhua Lai | Honglin Li

https://doi.org/10.1186/1758-2946-6-28 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

Large-scale virtual screening on public cloud resources with Apache Spark

JOURNAL ARTICLE published December 2017 in Journal of Cheminformatics

Authors: Marco Capuccini | Laeeq Ahmed | Wesley Schaal | Erwin Laure | Ola Spjuth

https://doi.org/10.1186/s13321-017-0204-4 Actions

A novel descriptor based on atom-pair properties

JOURNAL ARTICLE published December 2017 in Journal of Cheminformatics

Authors: Masataka Kuroda

https://doi.org/10.1186/s13321-016-0187-6 Actions

Evaluation of deep and shallow learning methods in chemogenomics for the prediction of drugs specificity

JOURNAL ARTICLE published December 2020 in Journal of Cheminformatics

Authors: Benoit Playe | Veronique Stoven

https://doi.org/10.1186/s13321-020-0413-0 Actions

Mining chemical information from open patents

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: David M Jessop | Sam E Adams | Peter Murray-Rust

https://doi.org/10.1186/1758-2946-3-40 Actions

Drug repositioning: a machine-learning approach through data integration

JOURNAL ARTICLE published December 2013 in Journal of Cheminformatics

Authors: Francesco Napolitano | Yan Zhao | Vânia M Moreira | Roberto Tagliaferri | Juha Kere | Mauro D’Amato | Dario Greco

https://doi.org/10.1186/1758-2946-5-30 Actions

Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Authors: Tamer M Ibrahim | Matthias R Bauer | Frank M Boeckler

https://doi.org/10.1186/s13321-015-0074-6 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

Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Authors: Martin Gütlein | Stefan Kramer

https://doi.org/10.1186/s13321-016-0173-z Actions
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