Schaub J - Search Results

1

An algorithm to classify homologous series within compound datasets.

Lai A, Schaub J, Steinbeck C, Schymanski EL. Lai A, et al. Among authors: schaub j. J Cheminform. 2022 Dec 13;14(1):85. doi: 10.1186/s13321-022-00663-y. J Cheminform. 2022. PMID: 36510332 Free PMC article.

2

ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK).

Fritsch S, Neumann S, Schaub J, Steinbeck C, Zielesny A. Fritsch S, et al. Among authors: schaub j. J Cheminform. 2019 Jun 4;11(1):37. doi: 10.1186/s13321-019-0361-8. J Cheminform. 2019. PMID: 31165338 Free PMC article.

3

Too sweet: cheminformatics for deglycosylation in natural products.

Schaub J, Zielesny A, Steinbeck C, Sorokina M. Schaub J, et al. J Cheminform. 2020 Nov 4;12(1):67. doi: 10.1186/s13321-020-00467-y. J Cheminform. 2020. PMID: 33292501 Free PMC article.

4

Description and Analysis of Glycosidic Residues in the Largest Open Natural Products Database.

Schaub J, Zielesny A, Steinbeck C, Sorokina M. Schaub J, et al. Biomolecules. 2021 Mar 24;11(4):486. doi: 10.3390/biom11040486. Biomolecules. 2021. PMID: 33804966 Free PMC article.

5

Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK).

Schaub J, Zander J, Zielesny A, Steinbeck C. Schaub J, et al. J Cheminform. 2022 Nov 10;14(1):79. doi: 10.1186/s13321-022-00656-x. J Cheminform. 2022. PMID: 36357931 Free PMC article.

6

MORTAR: a rich client application for in silico molecule fragmentation.

Bänsch F, Schaub J, Sevindik B, Behr S, Zander J, Steinbeck C, Zielesny A. Bänsch F, et al. Among authors: schaub j. J Cheminform. 2023 Jan 2;15(1):1. doi: 10.1186/s13321-022-00674-9. J Cheminform. 2023. PMID: 36593523 Free PMC article.

7

Open data and algorithms for open science in AI-driven molecular informatics.

Brinkhaus HO, Rajan K, Schaub J, Zielesny A, Steinbeck C. Brinkhaus HO, et al. Among authors: schaub j. Curr Opin Struct Biol. 2023 Apr;79:102542. doi: 10.1016/j.sbi.2023.102542. Epub 2023 Feb 17. Curr Opin Struct Biol. 2023. PMID: 36805192 Free article. Review.

8

Cheminformatics Microservice: unifying access to open cheminformatics toolkits.

Chandrasekhar V, Sharma N, Schaub J, Steinbeck C, Rajan K. Chandrasekhar V, et al. Among authors: schaub j. J Cheminform. 2023 Oct 16;15(1):98. doi: 10.1186/s13321-023-00762-4. J Cheminform. 2023. PMID: 37845745 Free PMC article.

9

SPICES: a particle-based molecular structure line notation and support library for mesoscopic simulation.

van den Broek K, Daniel M, Epple M, Kuhn H, Schaub J, Zielesny A. van den Broek K, et al. Among authors: schaub j. J Cheminform. 2018 Aug 9;10(1):35. doi: 10.1186/s13321-018-0294-7. J Cheminform. 2018. PMID: 30094683 Free PMC article.

10

COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database.

Chandrasekhar V, Rajan K, Kanakam SRS, Sharma N, Weißenborn V, Schaub J, Steinbeck C. Chandrasekhar V, et al. Among authors: schaub j. Nucleic Acids Res. 2024 Nov 26:gkae1063. doi: 10.1093/nar/gkae1063. Online ahead of print. Nucleic Acids Res. 2024. PMID: 39588778

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