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gbyuvd/bioactives-naturals-smiles-molgen

Valid Bioactives and Natural Product SMILES ~2.7M valid SMILES built and curated from ChemBL34 (Zdrazil et al. 2023), COCONUTDB (Sorokina et al. 2021), and Supernatural3 (Gallo et al. 2023) dataset. Curated by: gbyuvd References BibTeX COCONUTDB @article{sorokina2021coconut, title={COCONUT online: Collection of Open Natural Products database}, author={Sorokina, Maria and Merseburger, Peter and Rajan, Kohulan and Yirik, Mehmet Aziz… See the full description on the dataset page: https://huggingface.co/datasets/gbyuvd/bioactives-naturals-smiles-molgen.

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Valid Bioactives and Natural Product SMILES

~2.7M valid SMILES built and curated from ChemBL34 (Zdrazil et al. 2023), COCONUTDB (Sorokina et al. 2021), and Supernatural3 (Gallo et al. 2023) dataset.

Curated by: gbyuvd

References

BibTeX

COCONUTDB
bibtex
@article{sorokina2021coconut,
  title={COCONUT online: Collection of Open Natural Products database},
  author={Sorokina, Maria and Merseburger, Peter and Rajan, Kohulan and Yirik, Mehmet Aziz and Steinbeck, Christoph},
  journal={Journal of Cheminformatics},
  volume={13},
  number={1},
  pages={2},
  year={2021},
  doi={10.1186/s13321-020-00478-9}
}
ChemBL34
bibtex
@article{zdrazil2023chembl,
  title={The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods},
  author={Zdrazil, Barbara and Felix, Eloy and Hunter, Fiona and Manners, Emma J and Blackshaw, James and Corbett, Sybilla and de Veij, Marleen and Ioannidis, Harris and Lopez, David Mendez and Mosquera, Juan F and Magarinos, Maria Paula and Bosc, Nicolas and Arcila, Ricardo and Kizil{\"o}ren, Tevfik and Gaulton, Anna and Bento, A Patr{\'i}cia and Adasme, Melissa F and Monecke, Peter and Landrum, Gregory A and Leach, Andrew R},
  journal={Nucleic Acids Research},
  year={2023},
  volume={gkad1004},
  doi={10.1093/nar/gkad1004}
}

@misc{chembl34,
  title={ChemBL34},
  year={2023},
  doi={10.6019/CHEMBL.database.34}
}
SuperNatural3
bibtex
@article{Gallo2023,
  author = {Gallo, K and Kemmler, E and Goede, A and Becker, F and Dunkel, M and Preissner, R and Banerjee, P},
  title = {{SuperNatural 3.0-a database of natural products and natural product-based derivatives}},
  journal = {Nucleic Acids Research},
  year = {2023},
  month = jan,
  day = {6},
  volume = {51},
  number = {D1},
  pages = {D654-D659},
  doi = {10.1093/nar/gkac1008}
}