Published October 10, 2018
| Version v1
Dataset
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Distinguishing between pan assay interference compounds (PAINS) that are promiscuous or represent dark chemical matter - data set and prediction models
- 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
Data sets of promiscuous PAINS (PROM_PAINS) and dark chemical matter PAINS (DCM_PAINS) are provided and support vector machine models built on the basis of original and balanced training data (see readme.txt).
Files
readme.txt
Files
(954.9 MB)
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