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data for aromatase 3D qsar modeling
computational chemistry data (very complex; need to be an expert to understand and use.
This dataset is associated with the following publication:
Lee, S., and M. Barron. 3D-QSAR Study of Steroidal and Azaheterocyclic Human Aromatase Inhibitors using Quantitative Profile of Protein-Ligand Interactions. Journal of Cheminformatics. Springer, New York, NY, USA, 10(2): 1-13, (2018).
Complete Metadata
| accessLevel | public |
|---|---|
| bureauCode |
[
"020:00"
]
|
| contactPoint |
{
"fn": "Mace Barron",
"hasEmail": "mailto:barron.mace@epa.gov"
}
|
| description | computational chemistry data (very complex; need to be an expert to understand and use. This dataset is associated with the following publication: Lee, S., and M. Barron. 3D-QSAR Study of Steroidal and Azaheterocyclic Human Aromatase Inhibitors using Quantitative Profile of Protein-Ligand Interactions. Journal of Cheminformatics. Springer, New York, NY, USA, 10(2): 1-13, (2018). |
| distribution |
[
{
"title": "Table 2 and 3 data Machine Learning Result.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1394789/Table%202%20and%203%20data%20Machine%20Learning%20Result.xlsx"
},
{
"title": "data for Fig 3 Coordination Descriptors.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1394789/data%20for%20Fig%203%20Coordination%20Descriptors.xlsx"
},
{
"title": "data for Figures 2 3 6 7 Aromatase_steroidAza_result.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1394789/data%20for%20Figures%202%203%206%207%20Aromatase_steroidAza_result.xlsx"
},
{
"title": "data for Figures 2 3 6 7 Aromatase_steroid_result.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1394789/data%20for%20Figures%202%203%206%207%20Aromatase_steroid_result.xlsx"
},
{
"title": "supplemental material data.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1394789/supplemental%20material%20data.xlsx"
}
]
|
| identifier | https://doi.org/10.23719/1394789 |
| keyword |
[
"3D-QSAR",
"Aromatase inhibitor",
"adverse outcome pathway",
"azaheterocycle",
"dual descriptor",
"hydrophobic contact",
"nitrogen-heme-iron coordination",
"steroid"
]
|
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2017-09-22 |
| programCode |
[
"020:095"
]
|
| publisher |
{
"name": "U.S. EPA Office of Research and Development (ORD)",
"subOrganizationOf": {
"name": "U.S. Environmental Protection Agency",
"subOrganizationOf": {
"name": "U.S. Government"
}
}
}
|
| references |
[
"https://doi.org/10.1186/s13321-017-0253-8"
]
|
| rights |
null
|
| title | data for aromatase 3D qsar modeling |
