data for aromatase 3D qsar modeling
Resources
5 resources available
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Table 2 and 3 data Machine Learning Result.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET -
data for Fig 3 Coordination Descriptors.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET -
data for Figures 2 3 6 7 Aromatase_steroidAza_result.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET -
data for Figures 2 3 6 7 Aromatase_steroid_result.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET -
supplemental material data.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| 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 |
