Datasets:
Unnamed: 0
int64 | CID
int64 | SID
int64 | target
int64 |
|---|---|---|---|
0
| 24,980,864
| 56,319,614
| 1
|
1
| 648,957
| 26,669,205
| 1
|
2
| 2,933,620
| 17,414,646
| 1
|
3
| 5,918,947
| 49,648,074
| 1
|
4
| 777,799
| 24,806,804
| 1
|
5
| 971,573
| 49,826,946
| 0
|
6
| 46,942,858
| 99,454,642
| 1
|
7
| 135,500,764
| 49,668,426
| 1
|
8
| 2,004,899
| 49,645,857
| 0
|
9
| 16,682,702
| 26,671,405
| 0
|
10
| 16,014,315
| 24,391,883
| 1
|
11
| 44,201,828
| 85,200,706
| 1
|
12
| 6,890,101
| 49,828,370
| 1
|
13
| 655,041
| 852,418
| 1
|
14
| 9,614,498
| 49,673,696
| 0
|
15
| 2,103,217
| 49,676,883
| 1
|
16
| 54,687,735
| 49,640,739
| 1
|
17
| 1,717,292
| 24,272,001
| 1
|
18
| 6,541,464
| 124,882,971
| 1
|
19
| 16,024,333
| 24,402,748
| 1
|
20
| 3,501,466
| 24,779,852
| 1
|
21
| 578,286
| 49,737,122
| 0
|
22
| 7,705,565
| 85,269,798
| 0
|
23
| 616,196
| 24,793,734
| 0
|
24
| 49,795,734
| 103,163,450
| 1
|
25
| 16,017,792
| 24,395,729
| 1
|
26
| 6,110,411
| 24,821,239
| 1
|
27
| 2,911,999
| 26,668,844
| 1
|
28
| 6,872,845
| 17,386,496
| 1
|
29
| 135,410,433
| 24,401,711
| 1
|
30
| 23,641,207
| 57,264,436
| 1
|
31
| 2,403,507
| 49,676,115
| 1
|
32
| 15,990,484
| 24,271,150
| 1
|
33
| 1,997,256
| 49,646,329
| 1
|
34
| 16,013,635
| 24,390,863
| 1
|
35
| 3,784,892
| 24,817,683
| 1
|
36
| 2,199,831
| 4,264,646
| 1
|
37
| 411,004
| 124,895,799
| 1
|
38
| 34,864
| 49,643,476
| 0
|
39
| 2,385,534
| 49,680,804
| 1
|
40
| 3,127,068
| 49,727,149
| 0
|
41
| 1,006,316
| 47,195,311
| 1
|
42
| 16,033,468
| 24,413,359
| 1
|
43
| 2,809,037
| 26,729,100
| 0
|
44
| 227,530
| 89,851,255
| 1
|
45
| 6,465,454
| 49,669,321
| 0
|
46
| 4,122,157
| 49,679,329
| 1
|
47
| 1,091,582
| 49,726,583
| 0
|
48
| 6,463,453
| 47,199,649
| 1
|
49
| 6,895,277
| 49,723,358
| 1
|
50
| 16,187,338
| 24,780,323
| 0
|
51
| 16,033,173
| 24,413,036
| 1
|
52
| 4,918,874
| 24,783,143
| 1
|
53
| 135,435,888
| 856,072
| 1
|
54
| 2,202,359
| 14,739,520
| 1
|
55
| 24,980,105
| 56,317,954
| 1
|
56
| 9,580,958
| 26,728,961
| 0
|
57
| 2,804,113
| 26,728,926
| 0
|
58
| 24,761,373
| 49,668,367
| 1
|
59
| 1,405,137
| 14,741,273
| 1
|
60
| 5,707,438
| 24,819,629
| 1
|
61
| 11,949,230
| 26,725,027
| 1
|
62
| 1,320,054
| 22,403,753
| 1
|
63
| 16,012,817
| 24,389,553
| 1
|
64
| 3,234,676
| 4,239,569
| 1
|
65
| 5,825,074
| 24,835,674
| 0
|
66
| 16,188,954
| 24,786,147
| 1
|
67
| 46,904,949
| 99,360,731
| 1
|
68
| 9,802,545
| 144,207,158
| 1
|
69
| 2,915,878
| 49,644,913
| 1
|
70
| 5,458,171
| 56,424,031
| 1
|
71
| 2,088,283
| 17,517,288
| 1
|
72
| 135,438,901
| 24,782,220
| 1
|
73
| 1,484,338
| 14,730,425
| 1
|
74
| 4,250,022
| 14,737,913
| 1
|
75
| 16,187,802
| 24,782,192
| 1
|
76
| 49,786,413
| 103,060,146
| 1
|
77
| 228,256
| 89,851,514
| 1
|
78
| 44,201,912
| 85,200,790
| 1
|
79
| 44,501,133
| 99,358,956
| 1
|
80
| 2,952,083
| 24,809,893
| 0
|
81
| 4,841,415
| 24,839,083
| 1
|
82
| 3,233,412
| 4,238,301
| 1
|
83
| 16,019,755
| 24,397,794
| 1
|
84
| 49,778,781
| 103,051,162
| 1
|
85
| 16,189,428
| 24,789,563
| 1
|
86
| 16,188,855
| 24,785,513
| 0
|
87
| 803,097
| 24,792,914
| 0
|
88
| 2,819,486
| 26,728,793
| 0
|
89
| 652,854
| 850,340
| 1
|
90
| 4,061,267
| 17,517,168
| 1
|
91
| 49,778,648
| 103,050,973
| 1
|
92
| 2,916,965
| 7,968,292
| 1
|
93
| 16,012,931
| 24,389,692
| 1
|
94
| 2,309,930
| 49,673,859
| 0
|
95
| 24,790,161
| 49,718,382
| 1
|
96
| 3,239,433
| 4,244,893
| 1
|
97
| 16,022,144
| 24,400,529
| 1
|
98
| 650,038
| 847,636
| 1
|
99
| 16,578,765
| 56,315,751
| 1
|
Purpose of the Dataset
The TDP1_targetInhibitors_CID_SID dataset is a part of the study "Leveraging of the IUPAC Names and Machine Learning for Assisting Drug Discovery and Development, demonstrated on the Case of Human Tyrosyl-DNA Phosphodiesterase 1 (TDP1) Inhibitors" https://doi.org/10.48550/arXiv.2503.05591
Dataset Details
This dataset was leveraged to develop the CID_SID ML model for predicting TDP1 inhibitors amongst pre-designed small molecules that were not originally optimised for this purpose, but have PubChem identifiers.
Dataset Description
The dataset contains 101,876 rows, each representing a unique small biomolecule sample. The samples are split between 61,471 TDP1 inhibitors and 40,405 non-inhibitors.
It includes 3 columns:
- Column 1: CID (PubChem identifiers of the compounds that are TDP1 inhibitors)
- Column 2: SID (PubChem identifiers of the substances that are TDP1 inhibitors)
- Column 3: target: "1": The molecule is a TDP1 inhibitor; "0": The molecule is not a TDP1 inhibitor.
The PubChem CIDs and SIDs of the considered small biomolecules, and their labels, were taken from PubChem AID 686978 provided by the National Institutes of Health, PubChem, "qHTS for Inhibitors of Human Tyrosyl-DNA Phosphodiesterase 1 (TDP1): qHTS in Cells in Absence of CPT" https://pubchem.ncbi.nlm.nih.gov/bioassay/686978 , which contains 61,471 active compounds out of 424,003 small biomolecules.
The inactive samples were reduced to 40,405 samples by merging the dataset above with the dataset of PubChem AID 1996 bioassay https://pubchem.ncbi.nlm.nih.gov/bioassay/1996 "Aqueous Solubility from MLSMR Stock Solutions", on CID, keeping only the common compounds for both bioassays.
- Downloads last month
- 19