Datasets:

ivanovaml
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dopamineD1_targertD1ReceptorAntagnists_CID_SID

CID int64	SID int64	target int64
2,971,199	49,816,540	1
4,103,251	24,785,028	0
2,124,937	24,839,837	1
1,177,322	7,965,627	1
1,097,863	24,808,174	1
16,023,599	24,401,998	1
2,413,775	22,408,503	1
6,885,660	26,666,477	0
4,084,263	24,785,413	0
2,997,336	4,240,574	1
1,206,873	22,405,223	1
973,895	4,261,655	1
3,163,789	24,804,202	0
16,746,316	26,732,133	1
16,193,608	24,812,363	1
321,779	24,808,837	0
16,329,593	57,267,547	1
1,015,636	4,260,765	1
2,980,333	47,202,023	0
742,170	26,671,495	0
135,411,944	49,643,015	0
17,503,772	49,828,150	1
741,053	26,666,553	0
4,124,134	24,816,231	0
2,928,697	47,201,777	0
2,898,388	14,721,339	1
5,154,669	26,662,446	0
1,991,553	26,662,336	0
16,016,170	24,393,946	1
1,631,626	24,797,387	0
3,144,228	24,807,521	0
4,327,024	24,274,473	1
16,347,625	49,675,911	1
7,424,264	24,409,509	1
848,403	47,196,132	0
2,726,258	26,727,841	0
6,111,629	22,409,227	1
1,305,484	17,433,496	1
3,083,797	47,201,640	0
719,539	49,644,306	1
2,480,848	3,712,817	1
2,804,111	26,731,147	1
16,233,014	57,265,851	0
814,763	24,788,146	1
717,857	24,417,215	1
4,439,411	49,672,776	1
9,620,215	49,828,806	0
23,724,434	47,204,554	1
5,149,938	26,663,085	1
16,189,396	24,789,112	0
651,635	849,166	1
432,004	47,196,992	1
670,776	47,200,851	0
1,952,623	49,667,643	0
2,933,306	14,736,806	1
787,091	49,647,580	0
2,408,292	49,676,036	0
5,061,586	26,662,638	0
3,212,297	49,727,420	1
24,982,777	56,324,044	0
2,374,353	49,730,560	0
4,307,878	57,261,849	1
4,977,986	26,663,035	0
15,989,718	24,270,224	1
1,557,510	49,667,262	0
1,479,622	24,818,809	1
1,480,004	24,819,384	0
972,499	24,786,602	0
3,220,977	14,722,174	1
1,122,029	24,792,653	0
1,867,183	26,665,565	0
4,780,114	24,831,056	0
6,888,582	24,790,300	1
3,681,818	57,261,547	1
11,957,271	17,402,052	1
3,564,285	14,740,858	1
135,650,749	26,658,388	0
4,246,843	24,414,786	1
797,560	47,203,427	0
25,162,626	57,258,622	0
2,550,668	49,673,315	0
4,675,954	49,675,386	1
3,675,221	49,646,270	0
900,890	24,788,114	0
751,816	49,665,318	0
864,781	49,725,720	0
3,835,866	26,666,717	0
2,034,435	26,725,937	1
847,957	47,196,058	0
7,197,234	51,090,111	0
2,767,048	17,410,787	1
5,307,983	7,966,050	1
16,193,424	24,811,748	1
16,682,545	26,667,344	0
3,210,639	24,796,576	0
2,729,499	49,672,112	1
6,898,261	49,670,744	0
2,987,441	49,724,374	0
16,413,476	49,666,083	0
22,426,963	49,730,971	1

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Dataset Purpose

The dopamineD1_targertD1ReceptorAntagnists_CID_SID dataset is a part of the study "Leveraging 13C NMR spectroscopic data derived from SMILES to predict the functionality of small biomolecules by machine learning: a case study on human Dopamine D1 receptor antagonists " https://doi.org/10.48550/arXiv.2501.14044

Dataset content

The Dataset has 23,615 rows of samples

Column 1 - CID ( compound PubChem identifier)
Column 2 - SID (substance PubChem identifier)
Column 3 - target (1 - the sample is a human dopamine D1 receptoopr antagonist, 0 - the asmple is not a human dopamine D1 receptor antagonist)

Raw data source: PubChem AID 504652 bioassay https://pubchem.ncbi.nlm.nih.gov/bioassay/504652 "Antagonist of Human D1 Dopamine Receptor: qHTS", which contains 11,440 active and 344,556 inactive compounds. The number of inactive samples was reduced to 48,348 samples by merging the aforementioned dataset 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. The SMILES notations on the remaining samples were then converted into 13C NMR spectroscopy data using the NMRDB online tool https://www.nmrdb.org/13c/index.shtml?v=v2.138.0, counting the 13C NMR spectroscopy chemical shifts in ranges defined by natural numbers.

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