jablonkagroup/m1_muscarinic_receptor_antagonists_butkiewicz
Dataset Details Dataset Description Primary screen AID628 confirmed by screen AID677. AID859 confirmed activity on rat M1 receptor. The counter screen AID860 removed non-selective compounds being active also at the rat M4 receptor. Final set of active compoundsobtained by subtracting active compounds of AID860 from those in AID677, resulting in 448 total active compounds. Curated by: License: CC BY 4.0 Dataset Sources original dataset… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/m1_muscarinic_receptor_antagonists_butkiewicz.
Dataset Details
Dataset Description
Primary screen AID628 confirmed by screen AID677. AID859 confirmed activity on rat M1 receptor. The counter screen AID860 removed non-selective compounds being active also at the rat M4 receptor. Final set of active compoundsobtained by subtracting active compounds of AID860 from those in AID677, resulting in 448 total active compounds.
- 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}}