Kinase inhibitor data set for systematic analysis of representative kinases across the human kinome
A large set of multi-kinase inhibitors with high-confidence activity data was assembled and used to generate network representations revealing kinase relationships based upon shared inhibitors [1]. Compounds and activity annotations were originally selected from public repositories and organized in...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-10-01
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| Series: | Data in Brief |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340920310830 |
| _version_ | 1819113045718204416 |
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| author | Oliver Laufkötter Stefan Laufer Jürgen Bajorath |
| author_facet | Oliver Laufkötter Stefan Laufer Jürgen Bajorath |
| author_sort | Oliver Laufkötter |
| collection | DOAJ |
| description | A large set of multi-kinase inhibitors with high-confidence activity data was assembled and used to generate network representations revealing kinase relationships based upon shared inhibitors [1]. Compounds and activity annotations were originally selected from public repositories and organized in an in-house database from which the data set was extracted and curated. The new data set comprises more than 36,000 inhibitors with multiple activity annotations for a total of 420 human kinases (providing 81% coverage of the human kinome), representing a total of ∼127,000 kinase-inhibitor interactions. Use of the data is not limited to the network application reported in [1]. It can also be used, for example, for different types of compound promiscuity analysis or machine learning (such a multi-task modeling). In addition, the data set provides a large resource for complementing kinase drug discovery projects with external compound information. |
| first_indexed | 2024-12-22T04:23:10Z |
| format | Article |
| id | doaj.art-fb1f11c6e8c74077928e679992d79993 |
| institution | Directory Open Access Journal |
| issn | 2352-3409 |
| language | English |
| last_indexed | 2024-12-22T04:23:10Z |
| publishDate | 2020-10-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Data in Brief |
| spelling | doaj.art-fb1f11c6e8c74077928e679992d799932022-12-21T18:39:13ZengElsevierData in Brief2352-34092020-10-0132106189Kinase inhibitor data set for systematic analysis of representative kinases across the human kinomeOliver Laufkötter0Stefan Laufer1Jürgen Bajorath2Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, Bonn D-53115, GermanyDepartment of Pharmacy and Biochemistry, Pharmaceutical/Medicinal Chemistry, TüCADD (Tübingen Center for Academic Drug Discovery), Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, Tübingen D-72076, GermanyDepartment of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, Bonn D-53115, Germany; Corresponding author.A large set of multi-kinase inhibitors with high-confidence activity data was assembled and used to generate network representations revealing kinase relationships based upon shared inhibitors [1]. Compounds and activity annotations were originally selected from public repositories and organized in an in-house database from which the data set was extracted and curated. The new data set comprises more than 36,000 inhibitors with multiple activity annotations for a total of 420 human kinases (providing 81% coverage of the human kinome), representing a total of ∼127,000 kinase-inhibitor interactions. Use of the data is not limited to the network application reported in [1]. It can also be used, for example, for different types of compound promiscuity analysis or machine learning (such a multi-task modeling). In addition, the data set provides a large resource for complementing kinase drug discovery projects with external compound information.http://www.sciencedirect.com/science/article/pii/S2352340920310830Human kinomeMulti-kinase inhibitorsActivity annotationsCompound-kinase interactionsNetwork representations |
| spellingShingle | Oliver Laufkötter Stefan Laufer Jürgen Bajorath Kinase inhibitor data set for systematic analysis of representative kinases across the human kinome Data in Brief Human kinome Multi-kinase inhibitors Activity annotations Compound-kinase interactions Network representations |
| title | Kinase inhibitor data set for systematic analysis of representative kinases across the human kinome |
| title_full | Kinase inhibitor data set for systematic analysis of representative kinases across the human kinome |
| title_fullStr | Kinase inhibitor data set for systematic analysis of representative kinases across the human kinome |
| title_full_unstemmed | Kinase inhibitor data set for systematic analysis of representative kinases across the human kinome |
| title_short | Kinase inhibitor data set for systematic analysis of representative kinases across the human kinome |
| title_sort | kinase inhibitor data set for systematic analysis of representative kinases across the human kinome |
| topic | Human kinome Multi-kinase inhibitors Activity annotations Compound-kinase interactions Network representations |
| url | http://www.sciencedirect.com/science/article/pii/S2352340920310830 |
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