jablonkagroup/cyp3a4_substrate_carbonmangels
Dataset Details Dataset Description CYP3A4 is an important enzyme in the body, mainly found in the liver and in the intestine. It oxidizes small foreign organic molecules (xenobiotics), such as toxins or drugs, so that they can be removed from the body. TDC used a dataset from Carbon Mangels et al, which merged information on substrates and nonsubstrates from six publications. Curated by: License: CC BY 4.0 Dataset Sources corresponding… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/cyp3a4_substrate_carbonmangels.
Dataset Details
Dataset Description
CYP3A4 is an important enzyme in the body, mainly found in the liver and in the intestine. It oxidizes small foreign organic molecules (xenobiotics), such as toxins or drugs, so that they can be removed from the body. TDC used a dataset from Carbon Mangels et al, which merged information on substrates and nonsubstrates from six publications.
- 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{CarbonMangels2011,
doi = {10.1002/minf.201100069},
url = {https://doi.org/10.1002/minf.201100069},
year = {2011},
month = sep,
publisher = {Wiley},
volume = {30},
number = {10},
pages = {885--895},
author = {Miriam Carbon-Mangels and Michael C. Hutter},
title = {Selecting Relevant Descriptors for Classification by Bayesian Estimates:
A Comparison with Decision Trees and Support Vector Machines Approaches for Disparate Data Sets},
journal = {Molecular Informatics}
@article{Cheng2012,
doi = {10.1021/ci300367a},
url = {https://doi.org/10.1021/ci300367a},
year = {2012},
month = nov,
publisher = {American Chemical Society (ACS)},
volume = {52},
number = {11},
pages = {3099--3105},
author = {Feixiong Cheng and Weihua Li and Yadi Zhou and Jie Shen
and Zengrui Wu and Guixia Liu and Philip W. Lee and Yun Tang},
title = {admetSAR: A Comprehensive Source and Free Tool for
Assessment of Chemical ADMET Properties},
journal = {Journal of Chemical Information and Modeling}