Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications

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Abstract

We have generated a number of compound data sets and programs for different types of applications in pharmaceutical research. These data sets and programs were originally designed for our research projects and are made publicly available. Without consulting original literature sources, it is difficult to understand specific features of data sets and software tools, basic ideas underlying their design, and applicability domains. Currently, 30 different entries are available for download from our website. In this data article, we provide an overview of the data and tools we make available and designate the areas of research for which they should be useful. For selected data sets and methods/programs, detailed descriptions are given. This article should help interested readers to select data and tools for specific computational investigations. © 2012 Hu Y et al.

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Bajorath, J., & Hu, Y. (2012). Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications. F1000Research, 1. https://doi.org/10.12688/f1000research.1-11.v1

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