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Table 1 Dominant descriptors for each data size and the frequency of Jurs_RNCG (Jurs type descriptors) throughout 521 data sets are summarized here

From: A tandem regression-outlier analysis of a ligand cellular system for key structural modifications around ligand binding

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
  1. a The descriptors SC_3_P and IC are calculated based on graph theory.
  2. b The descriptor ES_Count_dO is a fractional descriptor (The definition of a fractional descriptor is in the discussion section).
  3. Agonists of each data set are selected out of the 178 carboxylic acid PPARĪ³ agonists. The top-ranked descriptor of each set was selected from 521 descriptors of eminent classes.