{"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. \n\nThis dataset is associated with the following publication:\nLee, 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": [{"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1394789/Table%202%20and%203%20data%20Machine%20Learning%20Result.xlsx", "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet", "title": "Table 2 and 3 data Machine Learning Result.xlsx"}, {"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1394789/data%20for%20Fig%203%20Coordination%20Descriptors.xlsx", "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet", "title": "data for Fig 3 Coordination Descriptors.xlsx"}, {"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1394789/data%20for%20Figures%202%203%206%207%20Aromatase_steroidAza_result.xlsx", "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet", "title": "data for Figures 2 3 6 7 Aromatase_steroidAza_result.xlsx"}, {"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1394789/data%20for%20Figures%202%203%206%207%20Aromatase_steroid_result.xlsx", "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet", "title": "data for Figures 2 3 6 7 Aromatase_steroid_result.xlsx"}, {"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1394789/supplemental%20material%20data.xlsx", "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet", "title": "supplemental material data.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"}