data for aromatase 3D qsar modeling

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).

Resources

Name Format Description Link
53 Table%202%20and%203%20data%20Machine%20Learning%20Result.xlsx https://pasteur.epa.gov/uploads/10.23719/1394789/Table%202%20and%203%20data%20Machine%20Learning%20Result.xlsx
53 data%20for%20Figures%202%203%206%207%20Aromatase_steroid_result.xlsx https://pasteur.epa.gov/uploads/10.23719/1394789/data%20for%20Figures%202%203%206%207%20Aromatase_steroid_result.xlsx
53 data%20for%20Fig%203%20Coordination%20Descriptors.xlsx https://pasteur.epa.gov/uploads/10.23719/1394789/data%20for%20Fig%203%20Coordination%20Descriptors.xlsx
53 supplemental%20material%20data.xlsx https://pasteur.epa.gov/uploads/10.23719/1394789/supplemental%20material%20data.xlsx
53 data%20for%20Figures%202%203%206%207%20Aromatase_steroidAza_result.xlsx https://pasteur.epa.gov/uploads/10.23719/1394789/data%20for%20Figures%202%203%206%207%20Aromatase_steroidAza_result.xlsx

Tags

  • aromatase-inhibitor
  • hydrophobic-contact
  • dual-descriptor
  • nitrogen-heme-iron-coordination
  • 3d-qsar
  • azaheterocycle
  • adverse-outcome-pathway
  • steroid

Topics

Categories