Published July 18, 2017
| Version v1
Dataset
Open
PAINS containing analog series
Authors/Creators
- 1. Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Dahlmannstr. 2, Rheinische Friedrich-Wilhelms-Universität, D-53113 Bonn, Germany
Description
The file contains analog series that consist exclusively of compounds with PAINS motifs and analog series that contain both PAINS and non-PAINS. For all 54,384 compounds ("cid(PubChem)") in these analog series their corresponding PAINS classes ("PAINS Class") and analog series ID ("ASs ID") are given. Compound IDs ("cid(PubChem)") refer to the original PubChem compound identifiers. All analog series are annotated as 'PAINS' or 'PAINS+non-PAINS' ("ASs Type") respectively to their overall composition.
Files
zenodo-RSC-ADV-Gilberg.csv
Files
(2.2 MB)
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md5:3ad1b91c72e6ae3afc34544fa138a7ff
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