Dataset Open Access

Distinguishing between pan assay interference compounds (PAINS) that are promiscuous or represent dark chemical matter - data set and prediction models

Jasial, Swarit; Gilberg, Erik; Blaschke, Thomas; Bajorath, Jürgen

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 (954.9 MB)
Name Size
Balanced_svm_model.p
md5:da03dd0960f5e878289df96703cd9148
299.0 MB Download
Balanced_test_set.DAT
md5:1e969f1922159d34239f8432521ac00f
104.9 kB Download
Balanced_training_set.DAT
md5:caa748380b71c892590f3b4bc44d8807
109.8 kB Download
DCM_PAINS.DAT
md5:1a3f03a45888f0fb34dd5f705ca9d42e
769.6 kB Download
ECFP4_feature_table.DAT
md5:5c62f453a6339b87ef6a2875d5c4ca78
2.3 MB Download
Global_svm_model.p
md5:978abe00289ea66b513f03b1c70df287
651.5 MB Download
PROM_PAINS.DAT
md5:7fab9af0fe3b5eb72ecdf887f6851694
1.3 MB Download
readme.txt
md5:d940a0e4c408768da5d18b57f130f69b
1.6 kB Download
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