jablonkagroup/choline_transporter_butkiewicz
Dataset Details Dataset Description This dataset was originally curated from HTS data at the PubChem database. The primary screen AID 488975 identified inhibitors of CHT. The counter screen AID 493221 was used as a validation screen to confirm the active compounds that inhibit CHT. AID504840 and AID588401 experiments were used as additional validation experiments. The screen AID 493222 evaluated remaining active compounds for non-specific activity in parental… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/choline_transporter_butkiewicz.
Dataset Details
Dataset Description
This dataset was originally curated from HTS data at the PubChem database. The primary screen AID 488975 identified inhibitors of CHT. The counter screen AID 493221 was used as a validation screen to confirm the active compounds that inhibit CHT. AID504840 and AID588401 experiments were used as additional validation experiments. The screen AID 493222 evaluated remaining active compounds for non-specific activity in parental HEK293 cells. AID602208 tested a selected set of compounds for 3H choline uptake. The final set of 254 active compounds was determined by the overlap of active compounds in screens AID 493221, AID504840, and AID588401 subtracting any non-specific hits from AID 49322 and all inactive compounds in the re-confirmation screen AID602208.
- Curated by:
- License: CC BY 4.0
Dataset Sources
Citation
<!-- If there is a paper or blog post introducing the dataset, the APA and Bibtex information for that should go in this section. -->
BibTeX:
@article{Butkiewicz2013,
doi = {10.3390/molecules18010735},
url = {https://doi.org/10.3390/molecules18010735},
year = {2013},
month = jan,
publisher = {{MDPI} {AG}},
volume = {18},
number = {1},
pages = {735--756},
author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and
Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens
Meiler},
title = {Benchmarking Ligand-Based Virtual High-Throughput
Screening with the {PubChem} Database},
journal = {Molecules}}
@article{Kim2018,
doi = {10.1093/nar/gky1033},
url = {https://doi.org/10.1093/nar/gky1033},
year = {2018},
month = oct,
publisher = {Oxford University Press ({OUP})},
volume = {47},
number = {D1},
pages = {D1102--D1109},
author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and
Asta Gindulyte and Jia He and Siqian He and Qingliang Li and
Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid
Zaslavsky and Jian Zhang and Evan E Bolton},
title = {{PubChem} 2019 update: improved access to chemical data},
journal = {Nucleic Acids Research}}
@article{Butkiewicz2017,
doi = {},
url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/},
year = {2017},
publisher = {Chem Inform},
volume = {3},
number = {1},
author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe,
E. W. and Weaver, D. C. and Meiler, J.},
title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from
the {P}ub{C}hem {D}atabase}},
journal = {Chemical Science}}