Published March 27, 2019
| Version v1
Dataset
Open
Promiscuity cliffs (PCs), promiscuity cliff pathways (PCPs), and promiscuity hubs (PHs) formed by inhibitors of human kinases
Authors/Creators
- 1. Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, D-53115 Bonn, Germany.
Description
The PC, PCP, and PH data structures have been introduced for the analysis of compound promiscuity [1-3]. A comprehensive collection of PCs, PCPs, and PHs formed by kinase inhibitors covering more than 80% of the human kinome is made available. See readme.txt for more information regarding the provided files.
References:
- Dimova, D.; Gilberg, E.; Bajorath, J. Identification and Analysis of Promiscuity Cliffs Formed by Bioactive Compounds and Experimental Implications. RSC Adv. 2017, 7, 58–66.
- Miljković, F.; Bajorath, J. Computational Analysis of Kinase Inhibitors Identifies Promiscuity Cliffs across the Human Kinome. ACS Omega 2018, 3, 17295–17308.
- Miljković, F; Vogt, M; Bajorath, J. Systematic Computational Identification of Promiscuity Cliff Pathways Formed by Inhibitors of the Human Kinome. J. Comput. Aided Mol. Des. 2019, in press, doi: doi.org/10.1007/s10822-019-00198-9
Files
readme.txt
Additional details
References
- Dimova, D.; Gilberg, E.; Bajorath, J. Identification and Analysis of Promiscuity Cliffs Formed by Bioactive Compounds and Experimental Implications. RSC Adv. 2017, 7, 58–66.
- Miljković, F.; Bajorath, J. Computational Analysis of Kinase Inhibitors Identifies Promiscuity Cliffs across the Human Kinome. ACS Omega 2018, 3, 17295–17308.
- Miljković, F; Vogt, M; Bajorath, J. Systematic Computational Identification of Promiscuity Cliff Pathways Formed by Inhibitors of the Human Kinome. J. Comput. Aided Mol. Des. 2019, in press, doi: doi.org/10.1007/s10822-019-00198-9