|
Data size
|
Dominant descriptor (Near dominant)
|
Frequency of Jurs descriptors (Jurs_RNCG/Jurs type /521 data sets)
|
|---|
|
10
|
Molecular_PolarSASA
|
4/41/521
|
|
20
|
Molecular_FractionalPolarSASA
|
5/25/521
|
|
30
|
ES_Count_dOb
|
4/14/521
|
|
40
|
Num_RingBonds
|
10/14/521
|
|
50
|
SC_3_Pa
|
9/16/521
|
|
60
|
SC_3_Pa
|
9/12/521
|
|
70
|
ICa
|
18/31/521
|
|
80
|
ICa
|
18/33/521
|
|
90
|
Jurs_RNCG
|
21/31/521
|
|
100
|
ICa (Jurs_RNCG)
|
19/31/521
|
|
110
|
Jurs_RNCG
|
16/21/521
|
|
120
|
Num_AtomClasses (Jurs_RNCG)
|
21/23/521
|
|
130
|
ICa (Jurs_RNCG)
|
28/29/521
|
|
140
|
ICa (Jurs_RNCG)
|
39/306/521
|
|
150
|
Jurs_RNCG
|
39/39/521
|
|
160
|
ICa (Jurs_RNCG)
|
53/53/521
|
|
170
|
Jurs_RNCG
|
369/369/521
|
- a The descriptors SC_3_P and IC are calculated based on graph theory.
- b The descriptor ES_Count_dO is a fractional descriptor (The definition of a fractional descriptor is in the discussion section).
- Agonists of each data set are selected out of the 178 carboxylic acid PPARγ agonists. The top-ranked descriptor of each set was selected from 521 descriptors of eminent classes.
