Published February 9, 2016
| Version v1
Dataset
Open
Systematic Design of Analogs of Active Compounds Covering More than 1000 Targets
Authors/Creators
- 1. Department of Life Science Informatics, Bonn-Aachen International Center for Information Technology, Rheinische Friedrich-Wilhelms-Universität Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany.
Description
The analog database consisting of 1,297,204 virtual compounds is provided. Virtual compounds are reported in SMILES representation. In addition, for each virtual compound all available ChEMBL analogs (CHEMBL_COMPOUND_ID) and their activities (CHEMBL_TARGET_IDs) are given.
Files
Files
(1.0 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:215f12911cf88958074c7efcf6af5da1
|
1.0 GB | Download |