The objective of this work is to demonstrate that an appropriate
treatment of quantum similarity matrices can reveal hidden data
grouping, related to relevant structural features and even to
biological properties of interest. Classical scaling is used here
to extract the information contained in the similarity
relationships between the overall Cramer steroid set. Facet
Theory is invoked to relate, in a qualitative way, the spatial
regions to structural characteristics as well as to the steroid
CBG binding affinity.
Submitted.
Data related to the paper: ASA isodensity contour plots for a selected set of the studied molecules.
ASA ISODENSITY CONTOUR PLOTS FOR MOLECULES 3, 13, 21.
|
Molecule |
ASA Isodensity XY Contour Plots |
|
|
0.15 au-3
|
0.22 au-3
|
|
|
5-Androstenendiol (3) |
|
|
|
Estradiol (13) |
|
|
|
Testosterone (21) |
|
|
ASA ISODENSITY CONTOUR PLOTS FOR MOLECULES 4, 21, 10, 19.
|
Molecule |
ASA Isodensity XY Contour Plots |
|
|
0.15 au-3
|
0.22 au-3
|
|
|
4-Androstenedione (4) |
|
|
|
Testosterone (21) |
|
|
|
11-Deoxycorticosterone (10) |
|
|
|
Progesterone (19) |
|
|
ASA ISODENSITY CONTOUR PLOTS FOR MOLECULE 31.
|
Molecule |
Plane |
Perspective of ASA Isodensity Contour Plots |
|
|
0.15 au-3
|
0.22 au-3
|
||
|
2a-Methyl-9a-Fluorocortisol (31) |
XY |
|
|
|
XZ |
|
|
|
