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 ).
Highlights
The compound data sets reported in our original article[1] and the new data sets presented have resulted from research in the chemoinformatics and medicinal chemistry area and have mostly been generated from public domain repositories of compound structures and activity data
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
Data sets reported in the scientific literature in the context of computational method development and evaluation are often not publicly available, which limits the reproducibility of computational investigations and comparisons of different computational methods
Summary
The compound data sets reported in our original article[1] and the new data sets presented have resulted from research in the chemoinformatics and medicinal chemistry area and have mostly been generated from public domain repositories of compound structures and activity data. Software tools made publicly available have been developed in our laboratory[1]. Data sets reported in the scientific literature in the context of computational method development and evaluation are often not publicly available, which limits the reproducibility of computational investigations and comparisons of different computational methods. We believe that it is important to provide such data to the scientific community to further improve the transparency and credibility of computational studies and support method development. In addition to the data sets designed for the development and evaluation of computational methods, we make available data sets that were generated as a resource and knowledge base for medicinal chemistry applications. Our data sets and tools are provided via the ZENODO platform (https://zenodo.org/) to ensure easy and stable access
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