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. 2014 Mar 11:3:69.
doi: 10.12688/f1000research.3713.1. eCollection 2014.

Follow up: Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer

Ye Hu  1 , Jürgen Bajorath  1
Affiliations

Follow up: Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer

Ye Hu et al. F1000Res. .

Abstract

In 2012, we reported 30 compound data sets and/or programs developed in our laboratory in a data article and made them freely available to the scientific community to support chemoinformatics and computational medicinal chemistry applications. These data sets and computational tools were provided for download from our website. Since publication of this data article, we have generated 13 new data sets with which we further extend our collection of publicly available data and tools. Due to changes in web servers and website architectures, data accessibility has recently been limited at times. Therefore, we have also transferred our data sets and tools to a public repository to ensure full and stable accessibility. To aid in data selection, we have classified the data sets according to scientific subject areas. Herein, we describe new data sets, introduce the data organization scheme, summarize the database content and provide detailed access information in ZENODO (doi: 10.5281/zenodo.8451 and doi:10.5281/zenodo.8455).

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Conflict of interest statement

Competing interests: No competing interests were declared.

References

    1. Hu Y, Bajorath J: Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications [v1; ref status: indexed, http://f1000r.es/Mu9krs]. F1000Res. 2012;1:11. 10.12688/f1000research.1-11.v1 - DOI - PMC - PubMed
    1. Gaulton A, Bellis LJ, Bento AP, et al. : ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res. 2012;40(Database issue):D1100–D1107. 10.1093/nar/gkr777 - DOI - PMC - PubMed
    1. Bento AP, Gaulton A, Hersey A, et al. : The ChEMBL bioactivity database: an update. Nucleic Acids Res. 2014;42(Database issue):D1083–D1090. 10.1093/nar/gkt1031 - DOI - PMC - PubMed
    1. Liu T, Lin Y, Wen X, et al. : BindingDB: a web-accessible database of experimentally determined protein–ligand binding affinities. Nucleic Acids Res. 2007;35(Database issue):D198–D201. 10.1093/nar/gkl999 - DOI - PMC - PubMed
    1. Wang Y, Xiao J, Suzek TO, et al. : PubChem: a public information system for analyzing bioactivities of small molecules. Nucleic Acids Res. 2009;37(Web Server issue):W623–W633. 10.1093/nar/gkp456 - DOI - PMC - PubMed

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