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Chemistry
| Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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| 1 |
Material Type: Article
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In silico pKapredictionJournal of cheminformatics, 2012-05, Vol.4 (Suppl 1) [Peer Reviewed Journal]Körner et al; licensee BioMed Central Ltd. 2012. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( ), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. ;EISSN: 1758-2946 ;DOI: 10.1186/1758-2946-4-S1-P55Full text available |
| 2 |
Material Type: Article
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Mordred: a molecular descriptor calculatorJournal of cheminformatics, 2018-02, Vol.10 (1), p.4-4, Article 4 [Peer Reviewed Journal]The Author(s) 2018 ;COPYRIGHT 2018 BioMed Central Ltd. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-018-0258-y ;PMID: 29411163Full text available |
| 3 |
Material Type: Article
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Molecular de-novo design through deep reinforcement learningJournal of cheminformatics, 2017-09, Vol.9 (1), p.48-14, Article 48 [Peer Reviewed Journal]The Author(s) 2017 ;COPYRIGHT 2017 BioMed Central Ltd. ;Journal of Cheminformatics is a copyright of Springer, (2017). All Rights Reserved. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-017-0235-x ;PMID: 29086083Full text available |
| 4 |
Material Type: Article
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GNINA 1.0: molecular docking with deep learningJournal of cheminformatics, 2021-06, Vol.13 (1), p.43-43, Article 43 [Peer Reviewed Journal]The Author(s) 2021 ;COPYRIGHT 2021 BioMed Central Ltd. ;The Author(s) 2021. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-021-00522-2 ;PMID: 34108002Full text available |
| 5 |
Material Type: Article
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TCMSP: a database of systems pharmacology for drug discovery from herbal medicinesJournal of cheminformatics, 2014-04, Vol.6 (1), p.13-13, Article 13 [Peer Reviewed Journal]Ru et al.; licensee Chemistry Central Ltd. 2014. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( ), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. The Creative Commons Public Domain Dedication waiver ( ) applies to the data made available in this article, unless otherwise stated. ;COPYRIGHT 2014 BioMed Central Ltd. ;2014 Ru et al.; licensee Chemistry Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated. ;Copyright © 2014 Ru et al.; licensee Chemistry Central Ltd. 2014 Ru et al.; licensee Chemistry Central Ltd. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/1758-2946-6-13 ;PMID: 24735618Full text available |
| 6 |
Material Type: Article
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ClassyFire: automated chemical classification with a comprehensive, computable taxonomyJournal of cheminformatics, 2016-11, Vol.8 (1), p.61-61, Article 61 [Peer Reviewed Journal]The Author(s) 2016 ;Journal of Cheminformatics is a copyright of Springer, 2016. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-016-0174-y ;PMID: 27867422Full text available |
| 7 |
Material Type: Article
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MetFrag relaunched: incorporating strategies beyond in silico fragmentationJournal of cheminformatics, 2016-01, Vol.8 (1), p.3-3, Article 3 [Peer Reviewed Journal]Ruttkies et al. 2016 ;Journal of Cheminformatics is a copyright of Springer, 2016. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-016-0115-9 ;PMID: 26834843Full text available |
| 8 |
Material Type: Article
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Molecular representations in AI-driven drug discovery: a review and practical guideJournal of cheminformatics, 2020-09, Vol.12 (1), p.56-56, Article 56 [Peer Reviewed Journal]The Author(s) 2020 ;COPYRIGHT 2020 BioMed Central Ltd. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-020-00460-5 ;PMID: 33431035Full text available |
| 9 |
Material Type: Article
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Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based modelsJournal of cheminformatics, 2021-02, Vol.13 (1), p.12-12, Article 12 [Peer Reviewed Journal]The Author(s) 2021 ;COPYRIGHT 2021 BioMed Central Ltd. ;The Author(s) 2021. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-020-00479-8 ;PMID: 33597034Full text available |
| 10 |
Material Type: Article
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Multi-objective de novo drug design with conditional graph generative modelJournal of cheminformatics, 2018-07, Vol.10 (1), p.33-33, Article 33 [Peer Reviewed Journal]The Author(s) 2018 ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-018-0287-6 ;PMID: 30043127Full text available |
| 11 |
Material Type: Article
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Molecular generative model based on conditional variational autoencoder for de novo molecular designJournal of cheminformatics, 2018-07, Vol.10 (1), p.31-9, Article 31 [Peer Reviewed Journal]The Author(s) 2018 ;COPYRIGHT 2018 BioMed Central Ltd. ;Journal of Cheminformatics is a copyright of Springer, (2018). All Rights Reserved. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-018-0286-7 ;PMID: 29995272Full text available |
| 12 |
Material Type: Article
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Review on natural products databases: where to find data in 2020Journal of cheminformatics, 2020-04, Vol.12 (1), p.20-20, Article 20 [Peer Reviewed Journal]The Author(s) 2020 ;COPYRIGHT 2020 BioMed Central Ltd. ;The Author(s) 2020. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-020-00424-9 ;PMID: 33431011Full text available |
| 13 |
Material Type: Article
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PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactionsJournal of cheminformatics, 2018-03, Vol.10 (1), p.16-16, Article 16 [Peer Reviewed Journal]The Author(s) 2018 ;COPYRIGHT 2018 BioMed Central Ltd. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-018-0270-2 ;PMID: 29556758Full text available |
| 14 |
Material Type: Article
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COCONUT online: Collection of Open Natural Products databaseJournal of cheminformatics, 2021-01, Vol.13 (1), p.2-2, Article 2 [Peer Reviewed Journal]The Author(s) 2021 ;COPYRIGHT 2021 BioMed Central Ltd. ;The Author(s) 2021. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-020-00478-9 ;PMID: 33423696Full text available |
| 15 |
Material Type: Article
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Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?Journal of cheminformatics, 2015-05, Vol.7 (1), p.20-20, Article 20 [Peer Reviewed Journal]Bajusz et al. 2015. This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( ), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. The Creative Commons Public Domain Dedication waiver ( ) applies to the data made available in this article, unless otherwise stated. ;Journal of Cheminformatics is a copyright of Springer, 2015. ;Bajusz et al. 2015 ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-015-0069-3 ;PMID: 26052348Full text available |
| 16 |
Material Type: Article
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An open source chemical structure curation pipeline using RDKitJournal of cheminformatics, 2020-09, Vol.12 (1), p.51-51, Article 51 [Peer Reviewed Journal]The Author(s) 2020 ;COPYRIGHT 2020 BioMed Central Ltd. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-020-00456-1 ;PMID: 33431044Full text available |
| 17 |
Material Type: Article
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ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET databaseJournal of cheminformatics, 2018-06, Vol.10 (1), p.29-11, Article 29 [Peer Reviewed Journal]The Author(s) 2018 ;COPYRIGHT 2018 BioMed Central Ltd. ;Journal of Cheminformatics is a copyright of Springer, (2018). All Rights Reserved. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-018-0283-x ;PMID: 29943074Full text available |
| 18 |
Material Type: Article
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Open Babel: An open chemical toolboxJournal of cheminformatics, 2011-10, Vol.3 (1), p.33-33, Article 33 [Peer Reviewed Journal]O'Boyle et al; licensee Chemistry Central Ltd. 2011. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( ), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. ;COPYRIGHT 2011 BioMed Central Ltd. ;2011 O'Boyle et al; licensee Chemistry Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. ;Copyright ©2011 O'Boyle et al; licensee Chemistry Central Ltd. 2011 O'Boyle et al; licensee Chemistry Central Ltd. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/1758-2946-3-33 ;PMID: 21982300Full text available |
| 19 |
Material Type: Article
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The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searchingJournal of cheminformatics, 2017-06, Vol.9 (1), p.33-19, Article 33 [Peer Reviewed Journal]The Author(s) 2017 ;COPYRIGHT 2017 BioMed Central Ltd. ;Journal of Cheminformatics is a copyright of Springer, (2017). All Rights Reserved. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-017-0220-4 ;PMID: 29086040Full text available |
| 20 |
Material Type: Article
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The CompTox Chemistry Dashboard: a community data resource for environmental chemistryJournal of cheminformatics, 2017-11, Vol.9 (1), p.61-27, Article 61 [Peer Reviewed Journal]The Author(s) 2017 ;COPYRIGHT 2017 BioMed Central Ltd. ;Journal of Cheminformatics is a copyright of Springer, (2017). All Rights Reserved. © 2017. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-017-0247-6 ;PMID: 29185060Full text available |
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