Published December 15, 2020
| Version v1
Dataset
Open
Data sets for compound promiscuity analysis and predictions
Authors/Creators
- 1. Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 6, D-53113 Bonn, Germany.
Description
Deposited are three data sets containing compounds with multi- or single-target activity, which were assembled from the PubChem BioAssay database for promiscuity predictions [1]. The design and composition of these data sets are described in the original publication [1] and a forthcoming data note detailing the deposition. A brief summary of the data structure is provided in the readme.txt file accompanying the data sets.
Files
readme.txt
Additional details
References
- [1] Feldmann, C.; Yonchev, D.; Bajorath, J. Analysis of Biological Screening Compounds with Single- or Multi-Target Activity via Diagnostic Machine Learning. Biomolecules 2020, 10, 1605.