Published November 7, 2017
| Version v1
Dataset
Open
Collection of analog series-based (ASB) scaffolds shared between ZINC, ChEMBL, and PubChem
- 1. Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany
- 2. Department of Pharmacy, "Drug Discovery" Laboratory, University of Naples Federico II, 80131 Naples, Italy
Description
Analog series-based (ASB) scaffolds shared between ZINC and ChEMBL (version 22), ZINC and PubChem and all the three databases are provided as three separate files. For each ASB scaffold, the SMILES representation of ZINC compounds is provided. In addition, the number of ZINC compounds, the number and the list of targets it was annotated with is reported. A README file is also given.
Files
Files
(5.7 MB)
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md5:af8387a5f03d197c42993c8c3ffc6860
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md5:0afbd63a64b04a0b76c406bbc81ee130
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371.1 kB | Download |
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md5:1bb989c808a6b90d1e14214136330d66
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363.8 kB | Download |
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md5:afa6c75e3a38021f4055a8c548a077e8
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15.1 kB | Download |