CID
int64 | SID
int64 | target
int64 |
|---|---|---|
657,961
| 856,604
| 1
|
2,988,615
| 49,642,431
| 0
|
16,682,357
| 26,663,415
| 0
|
1,595,007
| 26,671,459
| 0
|
831,629
| 49,641,321
| 0
|
9,362,786
| 57,261,482
| 0
|
60,156,661
| 144,089,645
| 1
|
9,154,246
| 85,199,580
| 0
|
6,368,130
| 26,671,109
| 0
|
2,087,814
| 85,270,793
| 0
|
8,669,389
| 49,824,099
| 0
|
242,755
| 24,832,910
| 0
|
16,232,932
| 57,265,797
| 1
|
653,890
| 851,319
| 1
|
2,532,458
| 26,669,902
| 1
|
2,832,443
| 24,805,172
| 0
|
2,677,364
| 57,265,866
| 0
|
2,442,131
| 24,837,742
| 1
|
10,333,607
| 81,066,456
| 1
|
2,813,422
| 26,731,178
| 0
|
7,110,130
| 24,815,889
| 0
|
6,023,185
| 85,269,095
| 0
|
2,981,727
| 14,730,649
| 1
|
135,483,445
| 49,664,956
| 0
|
7,119,145
| 24,824,175
| 1
|
836,152
| 47,204,368
| 0
|
9,563,602
| 14,727,357
| 1
|
2,121,907
| 24,824,923
| 0
|
3,202,593
| 49,734,739
| 1
|
4,803,825
| 85,269,916
| 0
|
2,553,487
| 85,269,934
| 0
|
4,681,574
| 17,516,776
| 1
|
2,803,657
| 26,727,828
| 0
|
4,162,556
| 49,676,484
| 0
|
2,827,482
| 24,809,775
| 0
|
715,438
| 24,795,963
| 0
|
2,081,089
| 24,829,437
| 0
|
1,391,495
| 26,660,196
| 0
|
765,471
| 17,433,115
| 1
|
5,342,978
| 26,666,478
| 0
|
7,710,507
| 49,823,304
| 0
|
2,818,922
| 26,729,924
| 0
|
2,123,814
| 85,199,385
| 0
|
992,704
| 47,194,622
| 0
|
2,429,573
| 49,679,941
| 0
|
6,619,102
| 49,731,058
| 0
|
4,303,053
| 47,202,109
| 0
|
817,941
| 47,195,521
| 0
|
7,207,543
| 49,677,834
| 1
|
16,291,971
| 85,199,736
| 0
|
2,801,256
| 26,731,696
| 1
|
25,163,546
| 57,268,275
| 1
|
6,489,067
| 47,204,566
| 0
|
2,469,877
| 49,671,371
| 0
|
5,989,134
| 24,830,832
| 0
|
1,070,175
| 85,200,183
| 0
|
2,816,669
| 26,731,547
| 0
|
24,793,510
| 49,734,234
| 1
|
313,369
| 99,360,559
| 1
|
6,886,701
| 47,203,762
| 0
|
135,469,927
| 26,659,440
| 1
|
3,395,241
| 49,716,176
| 0
|
1,233,366
| 17,506,675
| 1
|
24,761,245
| 49,668,077
| 1
|
16,681,789
| 26,658,940
| 0
|
2,813,022
| 49,672,367
| 0
|
2,798,886
| 26,730,514
| 0
|
2,824,334
| 26,728,869
| 0
|
2,957,399
| 24,797,297
| 0
|
135,650,440
| 26,661,331
| 0
|
4,830,909
| 85,200,040
| 0
|
765,489
| 24,822,518
| 0
|
4,123,217
| 85,269,143
| 0
|
24,792,918
| 49,731,973
| 1
|
902,017
| 47,195,631
| 0
|
755,324
| 26,659,236
| 0
|
665,608
| 864,360
| 1
|
2,836,165
| 24,786,961
| 0
|
657,696
| 856,328
| 1
|
9,609,624
| 24,829,914
| 0
|
20,953,716
| 49,722,623
| 1
|
3,449
| 26,732,575
| 1
|
7,150,651
| 49,677,406
| 0
|
1,409,300
| 47,201,866
| 0
|
1,540,853
| 24,827,942
| 0
|
46,904,203
| 99,359,641
| 1
|
6,498,136
| 49,640,749
| 0
|
135,492,204
| 26,670,856
| 0
|
704,328
| 47,194,298
| 0
|
2,824,632
| 26,729,505
| 0
|
5,760,510
| 24,806,053
| 0
|
663,463
| 862,240
| 1
|
4,355,998
| 24,825,108
| 0
|
651,084
| 848,631
| 1
|
4,205,254
| 85,268,547
| 0
|
796,173
| 24,822,581
| 0
|
135,411,552
| 17,414,869
| 1
|
2,728,479
| 26,727,227
| 0
|
3,451,317
| 26,724,339
| 1
|
5,405,567
| 49,665,247
| 0
|
The neuronalTTR_targetsTranscriptionActivators_CID_SID dataset is a part from the study “Comparative analysis of computational approaches for predicting Transthyretin (TTR) transcription activators and human dopamine D1 receptor antagonists” https://doi.org/10.48550/arXiv.2506.01137
A total of 3,174 unique small molecule samples are included in this dataset. The samples are classified by their TTR transcription activity, resulting in 2,020 activators and 1,154 non-activators. This information, along with the other molecular properties, is consistently defined across 3 columns, which are listed below: :
Column 1: CID - PubChem identifier of the consdered compound
Column 2 : SID - PubChem identifier of the consdered substance
Column 3: target - The labels indicate whether the molecule is a TTR transcription activator: “1”, or not so: “0”.
The PubChem CIDs of the considered small biomolecules, their SMILES notations and corresponding labels regarding TTR transcription activation were provided by National Institutes of Health (NIH), PubChem AID 1117267 bioassay https://pubchem.ncbi.nlm.nih.gov/bioassay/1117267 "Luminescence-based cell-based primary high throughput screening assay to identify activators of Transthyretin (TTR) transcription", that contains 1,155 active out of 91,943 compounds. The inactive samples were reduced by merging the dataset presented above above with the dataset of PubChem AID 1996 bioassay https://pubchem.ncbi.nlm.nih.gov/bioassay/1996 "Aqueous Solubility from MLSMR Stock Solutions", on SMLES, keeping only the common compounds for both bioassays.
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