meta.yaml

---
name: potassium_ion_channel_kir2_1_butkiewicz
description: |-
    The Kir2.1 inward-rectifier potassium ion channel is
    a target in the treatment of cardiovascular, neurological, renal and
    metabolic disorders. Primary assay AID 1672. Validation screens AID
    2032 and AID 463252. Counter screens  AID 2105, AID 2345, AID 2236, and
    AID 2329. The final set of 172 active compounds was constructed
    subtracting the actives in AID 2105, AID 2345, AID 2236, and AID 2329
    from the molecules found active in both, AID 2032 and AID 463252
targets:
    - id: activity_potassium_ion_channel
      description: whether it is active against potassium ion channel (1) or not (0).
      units:
      type: boolean
      names:
          - verb: is blocking potassium ion channel activity
          - verb: blocks potassium ion channel activity
          - verb: inhibts the Inward-Rectifying Potassium Ion Channel Kir2.1
          - noun: blocker of potassium ion channel activity
      pubchem_aids:
          - 1672
          - 2032
          - 463252
          - 2105
          - 2345
          - 2236
          - 2329
      uris:
          - http://purl.obolibrary.org/obo/XCO_0000225
identifiers:
    - id: SMILES
      type: SMILES
      description: SMILES
benchmarks:
    - name: TDC
      link: https://tdcommons.ai/
      split_column: split
license: CC BY 4.0
links:
    - url: https://doi.org/10.3390/molecules18010735
      description: corresponding publication
    - url: https://doi.org/10.1093/nar/gky1033
      description: corresponding publication
    - url: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/
      description: corresponding publication
num_points: 301493
url: https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al
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}}